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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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/H169-ade2d978/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H169-ade2d978/inputs/seq.fa: 2 curr_seq: _UUCCCUCCACUAUUGUCCUAU_ curr_seq: _AUAGGACAAUAGUGGAGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUCCACUAUUGUCCUAU chainId: B, chainSeq: AUAGGACAAUAGUGGAGGGAA 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: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144253 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -8.591 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: 756.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.442241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.697843 (E_RNA) where: Base-Base interactions energy: -273.168 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.190 local terms energy: -102.339727 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -19.692 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -355.063913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.063913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.283672 (E_RNA) where: Base-Base interactions energy: -257.185 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.101 local terms energy: -105.005043 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -339.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349976 (E_RNA) where: Base-Base interactions energy: -232.527 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.552 local terms energy: -118.446146 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.267203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.267203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811968 (E_RNA) where: Base-Base interactions energy: -237.277 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.020 local terms energy: -105.717619 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -368.911153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.030506 (E_RNA) where: Base-Base interactions energy: -264.437 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.521 local terms energy: -112.140902 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -371.400312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378373 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -90.730 Base-Backbone interact. energy: 0.442 local terms energy: -101.246382 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -296.179879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.179879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.719315 (E_RNA) where: Base-Base interactions energy: -223.150 where: short stacking energy: -82.025 Base-Backbone interact. energy: 0.756 local terms energy: -89.750320 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -376.312093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319489 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.322 local terms energy: -114.853103 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -342.749317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309987 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.041 local terms energy: -105.910730 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 11.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -219.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.616109 (E_RNA) where: Base-Base interactions energy: -170.012 where: short stacking energy: -66.349 Base-Backbone interact. energy: -1.178 local terms energy: -75.658186 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 23.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -386.784882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666328 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.594 local terms energy: -106.575409 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.187468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.656658 (E_RNA) where: Base-Base interactions energy: -270.104 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.042 local terms energy: -121.369037 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -372.204950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.684373 (E_RNA) where: Base-Base interactions energy: -280.772 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.177 local terms energy: -100.735086 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 9.479 (S_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: -413.489322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.489322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.491345 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -117.910 Base-Backbone interact. energy: -1.542 local terms energy: -122.150263 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -349.474577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.474577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.244358 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -84.309 Base-Backbone interact. energy: 0.139 local terms energy: -109.234948 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -438.333056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.333056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.483709 (E_RNA) where: Base-Base interactions energy: -326.297 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.985 local terms energy: -115.200839 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 4.151 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -395.120018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444613 (E_RNA) where: Base-Base interactions energy: -292.567 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.112 local terms energy: -110.105632 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -423.702231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.213858 (E_RNA) where: Base-Base interactions energy: -317.768 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.363 local terms energy: -115.500305 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -388.552254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.843627 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.200 local terms energy: -122.129235 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -331.374811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.374811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.655498 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -95.601 Base-Backbone interact. energy: 0.138 local terms energy: -92.884671 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -402.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778932 (E_RNA) where: Base-Base interactions energy: -286.359 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.203 local terms energy: -121.441853 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.676268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.667387 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.509 local terms energy: -93.012838 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -409.093425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.093425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.655447 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.461 local terms energy: -109.093761 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -398.476804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.331387 (E_RNA) where: Base-Base interactions energy: -280.191 where: short stacking energy: -107.432 Base-Backbone interact. energy: -1.537 local terms energy: -131.603801 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -455.029032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.029032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544044 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.339 local terms energy: -120.475981 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -341.357911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297594 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.144 local terms energy: -110.770345 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -410.350157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.335048 (E_RNA) where: Base-Base interactions energy: -306.963 where: short stacking energy: -113.517 Base-Backbone interact. energy: 0.102 local terms energy: -111.924861 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -413.625602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.625602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.136368 (E_RNA) where: Base-Base interactions energy: -310.083 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.092 local terms energy: -110.961477 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -387.526568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129435 (E_RNA) where: Base-Base interactions energy: -288.194 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.091 local terms energy: -106.844336 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 7.603 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -418.227184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.227184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.093849 (E_RNA) where: Base-Base interactions energy: -306.240 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.141 local terms energy: -116.420712 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 3.867 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -414.454693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.454693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.024021 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.323 local terms energy: -124.656898 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -440.894047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.894047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.787932 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.248 local terms energy: -120.448977 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -389.174137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194216 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -94.851 Base-Backbone interact. energy: 0.809 local terms energy: -108.116384 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -470.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.321737 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.416 local terms energy: -129.452371 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 4.305 (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: 5 Temperature: 1.100000 Total energy: -409.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.781617 (E_RNA) where: Base-Base interactions energy: -304.393 where: short stacking energy: -113.369 Base-Backbone interact. energy: 0.105 local terms energy: -119.493549 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -447.969380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.969380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.523311 (E_RNA) where: Base-Base interactions energy: -327.567 where: short stacking energy: -135.807 Base-Backbone interact. energy: 5.028 local terms energy: -136.984834 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 11.554 (S_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: -327.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.789250 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -71.611 Base-Backbone interact. energy: 1.402 local terms energy: -120.825806 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -432.127042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.127042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.205002 (E_RNA) where: Base-Base interactions energy: -305.669 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.221 local terms energy: -136.315681 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -386.611051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291461 (E_RNA) where: Base-Base interactions energy: -301.189 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.181 local terms energy: -90.921939 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -433.141640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845997 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.306 local terms energy: -118.286817 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.375581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.375581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.142255 (E_RNA) where: Base-Base interactions energy: -333.063 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.449 local terms energy: -135.630362 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -408.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.762081 (E_RNA) where: Base-Base interactions energy: -309.091 where: short stacking energy: -94.988 Base-Backbone interact. energy: 0.897 local terms energy: -107.567960 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -492.574504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.574504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.805455 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.836 local terms energy: -128.694821 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 6.231 (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: 6 Temperature: 1.050000 Total energy: -384.031481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.031481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.077080 (E_RNA) where: Base-Base interactions energy: -280.900 where: short stacking energy: -114.213 Base-Backbone interact. energy: -1.096 local terms energy: -114.081832 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 12.046 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -494.447191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.222140 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.102 local terms energy: -136.539166 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -415.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.941215 (E_RNA) where: Base-Base interactions energy: -314.586 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.669 local terms energy: -112.686566 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 12.488 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -409.914339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.268704 (E_RNA) where: Base-Base interactions energy: -313.499 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.032 local terms energy: -100.737770 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -349.529759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898936 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -95.776 Base-Backbone interact. energy: 1.218 local terms energy: -111.713251 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -432.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.366158 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.444 local terms energy: -124.974793 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -396.290241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.290241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701924 (E_RNA) where: Base-Base interactions energy: -314.883 where: short stacking energy: -121.339 Base-Backbone interact. energy: 0.189 local terms energy: -94.008317 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.099854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.952057 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -114.814 Base-Backbone interact. energy: -1.050 local terms energy: -145.329117 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 7.852 (S_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: 7 Temperature: 0.950000 Total energy: -496.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.691274 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.405 local terms energy: -133.617140 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.840744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.046500 (E_RNA) where: Base-Base interactions energy: -294.120 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.597 local terms energy: -108.328985 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 4.206 (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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -515.994873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428267 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.157 local terms energy: -136.296785 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.152 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -401.714683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.714683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.679954 (E_RNA) where: Base-Base interactions energy: -304.370 where: short stacking energy: -106.985 Base-Backbone interact. energy: 0.272 local terms energy: -105.625842 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -428.515405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.875810 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.215 local terms energy: -119.656264 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -415.709744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.709744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.811562 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -113.272 Base-Backbone interact. energy: 2.951 local terms energy: -113.134656 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -444.162693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.162693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726399 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.625 local terms energy: -125.228144 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 8.564 (S_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: -312.248500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.248500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.341159 (E_RNA) where: Base-Base interactions energy: -229.216 where: short stacking energy: -87.848 Base-Backbone interact. energy: 2.538 local terms energy: -105.663265 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 20.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -394.133404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.133404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.548751 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.007 local terms energy: -111.225235 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -505.747686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.747686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640238 (E_RNA) where: Base-Base interactions energy: -370.237 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.768 local terms energy: -139.635858 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 4.893 (S_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: 8 Temperature: 0.950000 Total energy: -457.993994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.993994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.165489 (E_RNA) where: Base-Base interactions energy: -341.039 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.443 local terms energy: -124.004028 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -549.517374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238203 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.004 local terms energy: -147.836575 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.844 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.618002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.618002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167090 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -94.387 Base-Backbone interact. energy: -1.165 local terms energy: -117.104339 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -461.059062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.059062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.060113 (E_RNA) where: Base-Base interactions energy: -340.953 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.008 local terms energy: -125.099345 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -412.533629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.533629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733180 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.846 local terms energy: -117.668705 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -464.437899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.437899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.159255 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.162 local terms energy: -133.561055 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -395.549824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.716315 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -115.290 Base-Backbone interact. energy: -1.956 local terms energy: -110.430077 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 15.166 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -377.529191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.529191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987412 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -111.692 Base-Backbone interact. energy: 0.983 local terms energy: -109.585256 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -348.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.995405 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.226 local terms energy: -96.466622 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -506.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620771 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.527 local terms energy: -138.795344 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -578.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897460 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.734286 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.891 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.129448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.129448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.437289 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -113.548 Base-Backbone interact. energy: 0.168 local terms energy: -128.475246 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -456.089139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217640 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.219 local terms energy: -146.635929 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 8.129 (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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -437.571271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.571271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976596 (E_RNA) where: Base-Base interactions energy: -326.261 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.410 local terms energy: -118.302106 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -463.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041811 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.996 local terms energy: -136.856504 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 8.831 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -439.775826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.931922 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.614 local terms energy: -111.906724 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -400.990700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.990700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696595 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.352 local terms energy: -117.566088 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 18.706 (S_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: 9 Temperature: 1.300000 Total energy: -378.754542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.649408 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.295 local terms energy: -106.548315 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 14.895 (S_DIST_RNA) chem. 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: -364.963594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.582895 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.941 local terms energy: -108.162101 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 12.619 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -579.493447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685413 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.002 local terms energy: -154.125866 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -499.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.342730 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.772 local terms energy: -132.488819 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -467.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463192 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -134.263 Base-Backbone interact. energy: 1.439 local terms energy: -141.568049 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 9.034 (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: 10 Temperature: 1.050000 Total energy: -423.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.603926 (E_RNA) where: Base-Base interactions energy: -317.999 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.603 local terms energy: -111.002394 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -490.264072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.243352 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.192 local terms energy: -137.179840 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -445.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968863 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -101.161 Base-Backbone interact. energy: -1.036 local terms energy: -115.787973 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -457.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.127174 (E_RNA) where: Base-Base interactions energy: -337.023 where: short stacking energy: -124.698 Base-Backbone interact. energy: 0.520 local terms energy: -125.624356 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -392.962902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.836699 (E_RNA) where: Base-Base interactions energy: -298.691 where: short stacking energy: -102.950 Base-Backbone interact. energy: 1.271 local terms energy: -102.416026 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 6.874 (S_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: 10 Temperature: 1.300000 Total energy: -419.239773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.239773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.710230 (E_RNA) where: Base-Base interactions energy: -313.684 where: short stacking energy: -112.529 Base-Backbone interact. energy: -1.172 local terms energy: -107.854599 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.047630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.047630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919484 (E_RNA) where: Base-Base interactions energy: -275.967 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.822 local terms energy: -109.130209 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -585.736916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258045 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.043 local terms energy: -157.722522 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.586 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -490.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.492228 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.983 local terms energy: -139.258815 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -460.376735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.376735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767610 (E_RNA) where: Base-Base interactions energy: -324.900 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.476 local terms energy: -144.391523 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 9.391 (S_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: -488.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702950 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -141.048 Base-Backbone interact. energy: -1.194 local terms energy: -135.416191 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -423.749160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.749160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393384 (E_RNA) where: Base-Base interactions energy: -318.030 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.694 local terms energy: -119.699783 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -470.189270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926963 (E_RNA) where: Base-Base interactions energy: -347.439 where: short stacking energy: -130.883 Base-Backbone interact. energy: 1.456 local terms energy: -131.944171 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -421.631095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.098738 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.210 local terms energy: -120.662274 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -408.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.235758 (E_RNA) where: Base-Base interactions energy: -313.698 where: short stacking energy: -118.857 Base-Backbone interact. energy: 0.628 local terms energy: -112.165691 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -475.078014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.586211 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -123.381 Base-Backbone interact. energy: -0.147 local terms energy: -129.308836 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 1.508 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.581519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223590 (E_RNA) where: Base-Base interactions energy: -306.237 where: short stacking energy: -114.347 Base-Backbone interact. energy: 0.292 local terms energy: -99.279265 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -601.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631278 (E_RNA) where: Base-Base interactions energy: -437.198 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.432698 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -489.732914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.139736 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -139.688 Base-Backbone interact. energy: -1.532 local terms energy: -142.065537 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 10.407 (S_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: -510.100066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.100066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.750250 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -139.339 Base-Backbone interact. energy: 2.629 local terms energy: -133.576550 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -36.695 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: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -461.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688877 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.393 local terms energy: -131.332457 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 4.590 (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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -488.400009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.400009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634649 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.499 local terms energy: -124.779348 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -441.822584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.194764 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.432 local terms energy: -112.423552 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -441.526132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.526132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.597905 (E_RNA) where: Base-Base interactions energy: -326.567 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.155 local terms energy: -123.546611 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -428.889063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.889063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.921605 (E_RNA) where: Base-Base interactions energy: -311.473 where: short stacking energy: -113.531 Base-Backbone interact. energy: -1.004 local terms energy: -123.445143 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -399.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.847395 (E_RNA) where: Base-Base interactions energy: -310.403 where: short stacking energy: -120.587 Base-Backbone interact. energy: 0.445 local terms energy: -96.889220 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -456.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.803293 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.138 local terms energy: -128.454831 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -601.650441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986503 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.001 local terms energy: -166.796190 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.826 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -517.496283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224889 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -144.323 Base-Backbone interact. energy: 1.314 local terms energy: -151.109923 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 10.729 (S_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: 13 Temperature: 1.000000 Total energy: -494.336645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.437815 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -136.446 Base-Backbone interact. energy: -1.485 local terms energy: -138.476709 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -500.792283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.392000 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -143.701 Base-Backbone interact. energy: -1.534 local terms energy: -135.012852 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.482 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -460.225110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.225110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647640 (E_RNA) where: Base-Base interactions energy: -342.877 where: short stacking energy: -120.155 Base-Backbone interact. energy: 1.170 local terms energy: -125.940912 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -447.729543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.729543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298660 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.733 local terms energy: -117.391164 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -444.335673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.145529 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.288 local terms energy: -123.096591 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -425.505826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.505826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275719 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -114.597 Base-Backbone interact. energy: -1.256 local terms energy: -113.974428 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -419.494148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.494148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094313 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -114.601 Base-Backbone interact. energy: 0.628 local terms energy: -109.715329 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -28.198 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -467.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.224158 (E_RNA) where: Base-Base interactions energy: -345.180 where: short stacking energy: -119.033 Base-Backbone interact. energy: 0.432 local terms energy: -125.476182 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.224 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: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -595.540078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634502 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.002 local terms energy: -157.402696 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -50.205 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -510.251776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609260 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.535 local terms energy: -142.034789 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 5.357 (S_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: 14 Temperature: 1.000000 Total energy: -504.479020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128559 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -127.798 Base-Backbone interact. energy: -0.712 local terms energy: -141.622490 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.941 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -490.945460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.362198 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -131.107 Base-Backbone interact. energy: 0.894 local terms energy: -145.972622 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 7.417 (S_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: 14 Temperature: 1.100000 Total energy: -455.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.130703 (E_RNA) where: Base-Base interactions energy: -343.224 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.713 local terms energy: -120.192979 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.982625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.982625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.355260 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.293 local terms energy: -117.557019 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -461.584456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475840 (E_RNA) where: Base-Base interactions energy: -334.804 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.030 local terms energy: -132.854555 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -455.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139332 (E_RNA) where: Base-Base interactions energy: -344.316 where: short stacking energy: -123.011 Base-Backbone interact. energy: -1.815 local terms energy: -116.008445 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 6.980 (S_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: 14 Temperature: 1.300000 Total energy: -471.198998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.251119 (E_RNA) where: Base-Base interactions energy: -362.971 where: short stacking energy: -130.087 Base-Backbone interact. energy: 0.372 local terms energy: -109.652155 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -33.789 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: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -429.606794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.606794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.958949 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -112.650 Base-Backbone interact. energy: 1.518 local terms energy: -116.714898 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -601.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769578 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.127 local terms energy: -169.958917 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -515.327923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134969 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.540 local terms energy: -144.781328 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.079159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901630 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.407 local terms energy: -136.448430 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -493.607319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460053 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -142.604 Base-Backbone interact. energy: 0.433 local terms energy: -121.420364 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244191 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -120.514 Base-Backbone interact. energy: 1.720 local terms energy: -126.297415 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -478.342449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.342449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.873895 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.153 local terms energy: -136.206530 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -457.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.357587 (E_RNA) where: Base-Base interactions energy: -340.807 where: short stacking energy: -138.207 Base-Backbone interact. energy: -1.155 local terms energy: -121.395776 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -509.373505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.397981 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -140.002 Base-Backbone interact. energy: 2.988 local terms energy: -142.149792 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -34.724 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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -450.751267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.751267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.294579 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -128.897 Base-Backbone interact. energy: 0.146 local terms energy: -124.272783 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -399.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.969200 (E_RNA) where: Base-Base interactions energy: -277.243 where: short stacking energy: -110.762 Base-Backbone interact. energy: 0.617 local terms energy: -133.343362 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -602.758165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895979 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.000 local terms energy: -156.209584 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -518.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773106 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -140.436 Base-Backbone interact. energy: -1.158 local terms energy: -146.407524 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 5.769 (S_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: 16 Temperature: 1.000000 Total energy: -525.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505923 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.752 local terms energy: -139.324093 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -504.229233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.229233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727982 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.573 local terms energy: -144.559710 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -516.825596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.825596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.377183 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.057 local terms energy: -142.212388 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -455.656300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.656300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753710 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -124.593 Base-Backbone interact. energy: 1.392 local terms energy: -121.929701 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -499.741390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265777 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -142.439 Base-Backbone interact. energy: 0.758 local terms energy: -125.306307 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -434.210271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.899295 (E_RNA) where: Base-Base interactions energy: -324.535 where: short stacking energy: -115.320 Base-Backbone interact. energy: 1.319 local terms energy: -118.682680 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -398.489919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.489919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.486613 (E_RNA) where: Base-Base interactions energy: -296.682 where: short stacking energy: -116.925 Base-Backbone interact. energy: 0.533 local terms energy: -115.338045 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -431.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.291354 (E_RNA) where: Base-Base interactions energy: -310.830 where: short stacking energy: -124.594 Base-Backbone interact. energy: -2.282 local terms energy: -130.179752 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 11.983 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -602.097638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.365207 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.526574 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.721 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -527.907110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.907110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001538 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -143.811 Base-Backbone interact. energy: 0.736 local terms energy: -142.865216 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 4.094 (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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -506.886875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328356 (E_RNA) where: Base-Base interactions energy: -372.729 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.170 local terms energy: -136.939499 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -490.525496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402498 (E_RNA) where: Base-Base interactions energy: -354.896 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.566 local terms energy: -141.940539 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -521.743935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611579 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -140.947 Base-Backbone interact. energy: 0.068 local terms energy: -133.676043 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -41.783 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -495.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.637638 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -135.595 Base-Backbone interact. energy: 0.219 local terms energy: -129.526111 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -489.155271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195469 (E_RNA) where: Base-Base interactions energy: -360.005 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.111 local terms energy: -133.079353 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.958 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -455.511246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602913 (E_RNA) where: Base-Base interactions energy: -330.371 where: short stacking energy: -117.905 Base-Backbone interact. energy: 0.127 local terms energy: -128.359576 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -421.307229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.307229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.704655 (E_RNA) where: Base-Base interactions energy: -317.685 where: short stacking energy: -114.528 Base-Backbone interact. energy: 2.199 local terms energy: -117.219212 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 11.397 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -429.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550393 (E_RNA) where: Base-Base interactions energy: -317.680 where: short stacking energy: -119.705 Base-Backbone interact. energy: -1.288 local terms energy: -118.582621 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. 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: -596.248573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352285 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.281 local terms energy: -157.873609 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -525.666992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.666992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690592 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.651 local terms energy: -130.721183 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -503.466699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056154 (E_RNA) where: Base-Base interactions energy: -370.480 where: short stacking energy: -143.861 Base-Backbone interact. energy: 1.051 local terms energy: -142.627499 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -521.149444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992664 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.568 local terms energy: -140.294376 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -508.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970094 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -140.419 Base-Backbone interact. energy: -1.411 local terms energy: -132.334236 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -532.288187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197570 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -150.328 Base-Backbone interact. energy: 0.732 local terms energy: -145.209096 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -489.629808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666382 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.273 local terms energy: -129.398453 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -466.944682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464971 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.317 local terms energy: -131.240472 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 7.520 (S_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: 18 Temperature: 1.300000 Total energy: -424.704475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.040547 (E_RNA) where: Base-Base interactions energy: -320.030 where: short stacking energy: -127.949 Base-Backbone interact. energy: 3.146 local terms energy: -121.156040 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 13.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -395.981875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.981875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.855901 (E_RNA) where: Base-Base interactions energy: -283.830 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.172 local terms energy: -117.853822 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.934374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259134 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.216 local terms energy: -162.109262 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.926 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -520.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208316 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.537 local terms energy: -144.168759 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -522.680929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946548 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.584 local terms energy: -134.747271 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -536.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.818772 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.898 local terms energy: -143.023129 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.415 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427577 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.426 local terms energy: -150.528145 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -543.748412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522618 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.014 local terms energy: -159.460337 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -503.940745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490301 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.387 local terms energy: -135.312864 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.234 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -434.582633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.582633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.570743 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.584 local terms energy: -117.201555 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 7.988 (S_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: 19 Temperature: 1.300000 Total energy: -466.494954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.006841 (E_RNA) where: Base-Base interactions energy: -338.353 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.849 local terms energy: -136.805109 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -398.815450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.815450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525321 (E_RNA) where: Base-Base interactions energy: -291.584 where: short stacking energy: -108.298 Base-Backbone interact. energy: -1.924 local terms energy: -112.017471 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. 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: -592.693633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878344 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -163.339983 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.489 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -514.427085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480537 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.273 local terms energy: -143.351839 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -556.715241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442626 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -146.639 Base-Backbone interact. energy: -1.652 local terms energy: -154.253992 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -519.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.465665 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -149.474 Base-Backbone interact. energy: -1.254 local terms energy: -128.066681 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -546.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649625 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.173 local terms energy: -150.942731 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -44.628 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -480.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.423804 (E_RNA) where: Base-Base interactions energy: -349.004 where: short stacking energy: -128.518 Base-Backbone interact. energy: -1.978 local terms energy: -133.441799 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -500.344262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.344262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447833 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.200 local terms energy: -133.546696 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 2.104 (S_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: -445.826097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.826097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475187 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -124.541 Base-Backbone interact. energy: -2.308 local terms energy: -117.677802 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 9.649 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -466.756291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.756291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.439179 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.272 local terms energy: -125.169111 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -405.775546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.775546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.488647 (E_RNA) where: Base-Base interactions energy: -285.433 where: short stacking energy: -101.176 Base-Backbone interact. energy: 0.412 local terms energy: -131.467113 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 10.713 (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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -598.461284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748355 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.002 local terms energy: -170.259439 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.440 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -556.677910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001709 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.844 local terms energy: -155.139595 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -41.778 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -517.189841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.189841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174388 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.348 local terms energy: -140.577752 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -550.154348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657964 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.512 local terms energy: -151.110635 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.443600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.443600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.926136 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.080 local terms energy: -124.045337 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -487.000284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354017 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.080 local terms energy: -133.603009 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -506.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519783 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.508 local terms energy: -127.271005 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 1.915 (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: 21 Temperature: 1.250000 Total energy: -484.108817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175205 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.788 local terms energy: -135.508823 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -441.802608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.802608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.918806 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -118.833 Base-Backbone interact. energy: -1.648 local terms energy: -109.751738 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -422.864878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.864878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.404671 (E_RNA) where: Base-Base interactions energy: -315.112 where: short stacking energy: -116.714 Base-Backbone interact. energy: 1.636 local terms energy: -113.929134 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -596.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688178 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.293 local terms energy: -167.467528 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.464 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -560.928072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067212 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -151.199 Base-Backbone interact. energy: 1.777 local terms energy: -157.600528 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -40.298 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -517.527168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100208 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -148.135 Base-Backbone interact. energy: -1.329 local terms energy: -132.795734 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 9.573 (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: 22 Temperature: 1.050000 Total energy: -541.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.810298 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -155.016 Base-Backbone interact. energy: 0.046 local terms energy: -141.566917 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 2.070 (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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -517.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.156082 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -140.002 Base-Backbone interact. energy: 1.921 local terms energy: -126.351867 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -480.664668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259543 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.891 local terms energy: -133.115755 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 6.595 (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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -496.880858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393150 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.189 local terms energy: -129.881648 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -456.706504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.802279 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.840 local terms energy: -114.949838 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -454.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927023 (E_RNA) where: Base-Base interactions energy: -343.433 where: short stacking energy: -126.385 Base-Backbone interact. energy: 0.270 local terms energy: -117.763327 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -394.043738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.156530 (E_RNA) where: Base-Base interactions energy: -299.544 where: short stacking energy: -119.080 Base-Backbone interact. energy: 4.512 local terms energy: -106.124299 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -599.167362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473001 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.510568 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.826 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -560.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554998 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -152.248 Base-Backbone interact. energy: 0.906 local terms energy: -149.324368 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.952 (S_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: 23 Temperature: 1.000000 Total energy: -515.747258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.747258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.124832 (E_RNA) where: Base-Base interactions energy: -373.406 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.467 local terms energy: -151.251663 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -553.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372584 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.014 local terms energy: -153.908214 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -527.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360102 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.339 local terms energy: -142.264962 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -506.876900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181544 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.075 local terms energy: -136.506184 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 3.305 (S_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: 23 Temperature: 1.200000 Total energy: -469.346369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.346369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396995 (E_RNA) where: Base-Base interactions energy: -342.479 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.173 local terms energy: -131.090549 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -457.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.832549 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.728 local terms energy: -127.453647 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 6.857 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -413.247268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.247268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.773941 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -108.395 Base-Backbone interact. energy: -1.640 local terms energy: -121.519404 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -366.057957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.057957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.985025 (E_RNA) where: Base-Base interactions energy: -270.993 where: short stacking energy: -94.238 Base-Backbone interact. energy: 0.788 local terms energy: -111.173739 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 14.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -602.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930871 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.003 local terms energy: -165.325769 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -52.396 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -549.821266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092118 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -143.934 Base-Backbone interact. energy: 1.991 local terms energy: -143.076406 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -564.641094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133986 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.296 local terms energy: -148.075643 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -45.786 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740280 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -143.718 Base-Backbone interact. energy: -1.091 local terms energy: -135.864094 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -514.219246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.219246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906806 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.099 local terms energy: -128.454078 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -501.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.241320 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.357 local terms energy: -134.379879 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -466.036433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.054995 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -127.036 Base-Backbone interact. energy: -2.079 local terms energy: -129.267147 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.939106 (E_RNA) where: Base-Base interactions energy: -344.787 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.391 local terms energy: -127.760903 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -462.347881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.347881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.249625 (E_RNA) where: Base-Base interactions energy: -343.120 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.239 local terms energy: -127.400314 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -386.407764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.960539 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -102.408 Base-Backbone interact. energy: 0.803 local terms energy: -110.170898 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -594.021980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104930 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.349169 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.505 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -558.713874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.499244 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.010 local terms energy: -146.848275 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -558.458641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207991 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.065 local terms energy: -149.239870 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -526.014061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.014061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002802 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.059 local terms energy: -140.983273 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -496.683076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.683076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587441 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.401 local terms energy: -128.461586 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -480.219370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.206850 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -134.503 Base-Backbone interact. energy: -2.775 local terms energy: -134.343358 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -490.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.795584 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.153 local terms energy: -122.458160 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -471.746372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.746372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.194758 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -131.145 Base-Backbone interact. energy: -1.071 local terms energy: -119.431686 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -468.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.838553 (E_RNA) where: Base-Base interactions energy: -361.743 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.950 local terms energy: -111.145721 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -404.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.040618 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -102.749 Base-Backbone interact. energy: 1.698 local terms energy: -118.142387 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 4.486 (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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.344319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.589745 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.001 local terms energy: -160.708846 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.313 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -552.992586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067358 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -149.714 Base-Backbone interact. energy: 2.093 local terms energy: -139.914092 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -38.764 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: 26 Temperature: 1.000000 Total energy: -553.774463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788700 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.043249 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -536.954820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990903 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.047 local terms energy: -140.390401 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -485.030764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.030764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972620 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -139.404 Base-Backbone interact. energy: 0.574 local terms energy: -132.024496 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -471.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391170 (E_RNA) where: Base-Base interactions energy: -334.615 where: short stacking energy: -127.864 Base-Backbone interact. energy: -1.270 local terms energy: -143.505708 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.668267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.668267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.622483 (E_RNA) where: Base-Base interactions energy: -335.798 where: short stacking energy: -129.492 Base-Backbone interact. energy: -1.489 local terms energy: -141.824756 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 10.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -477.645887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.645887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780917 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -129.727 Base-Backbone interact. energy: 0.262 local terms energy: -131.059471 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -447.808998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.790559 (E_RNA) where: Base-Base interactions energy: -330.189 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.582 local terms energy: -132.019930 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 14.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -377.299501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.299501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536955 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -102.406 Base-Backbone interact. energy: 0.042 local terms energy: -110.953234 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. 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: -597.587737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092727 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.003 local terms energy: -155.431967 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.233 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -562.895580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519780 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.003 local terms energy: -147.146369 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -555.326286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522277 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -155.690 Base-Backbone interact. energy: 2.098 local terms energy: -143.499531 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -535.068477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459510 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.322 local terms energy: -146.429127 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -41.808 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -474.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.032117 (E_RNA) where: Base-Base interactions energy: -347.821 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.278 local terms energy: -130.954428 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 4.965 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -479.275182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.275182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931297 (E_RNA) where: Base-Base interactions energy: -349.529 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.727 local terms energy: -137.675617 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 8.656 (S_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: 27 Temperature: 1.200000 Total energy: -480.300140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.793499 (E_RNA) where: Base-Base interactions energy: -358.919 where: short stacking energy: -134.756 Base-Backbone interact. energy: -1.359 local terms energy: -125.515202 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -490.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212982 (E_RNA) where: Base-Base interactions energy: -356.859 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.998 local terms energy: -140.356182 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 7.984 (S_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: 27 Temperature: 1.300000 Total energy: -443.070399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.070399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868203 (E_RNA) where: Base-Base interactions energy: -326.953 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.128 local terms energy: -125.787036 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -381.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376284 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -116.042 Base-Backbone interact. energy: 0.479 local terms energy: -97.426827 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -0.588 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758641 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.123 local terms energy: -160.935599 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.277 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -573.328783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126447 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -152.596 Base-Backbone interact. energy: 0.007 local terms energy: -158.027939 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.798 (S_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: 28 Temperature: 1.000000 Total energy: -547.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118658 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.526 local terms energy: -138.215464 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -40.584 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: 28 Temperature: 1.050000 Total energy: -523.578193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.578193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731839 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.100 local terms energy: -142.329692 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 4.154 (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: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -492.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187394 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.373 local terms energy: -138.837189 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -476.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198745 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.929 local terms energy: -123.280639 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -480.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.225007 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.788 local terms energy: -124.215122 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.243832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826673 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -125.107 Base-Backbone interact. energy: 0.147 local terms energy: -137.594838 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 3.583 (S_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: 28 Temperature: 1.300000 Total energy: -441.778758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.778758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.130572 (E_RNA) where: Base-Base interactions energy: -327.585 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.341 local terms energy: -119.203862 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -455.992219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.992219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.483023 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.432 local terms energy: -117.853998 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.021284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317517 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.002 local terms energy: -161.895272 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.965 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -564.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303037 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.001 local terms energy: -151.703027 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -552.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621889 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -156.716 Base-Backbone interact. energy: 2.371 local terms energy: -148.194899 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -499.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934691 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.085 local terms energy: -136.983450 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 3.864 (S_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: 29 Temperature: 1.100000 Total energy: -502.657656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.657656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.070312 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.675 local terms energy: -128.775362 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426033 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.007 local terms energy: -128.320416 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -36.437 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -460.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.286196 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.725 local terms energy: -130.047415 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -469.622601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604212 (E_RNA) where: Base-Base interactions energy: -339.685 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.979 local terms energy: -133.939953 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 4.982 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -450.311067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.549013 (E_RNA) where: Base-Base interactions energy: -331.306 where: short stacking energy: -124.520 Base-Backbone interact. energy: -1.478 local terms energy: -131.765175 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 14.238 (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: 29 Temperature: 1.350000 Total energy: -454.718001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934770 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -126.262 Base-Backbone interact. energy: 3.822 local terms energy: -118.574155 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812683 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.332 local terms energy: -164.219427 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -559.830580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994841 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.048 local terms energy: -162.390038 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 2.164 (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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.201852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154222 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -154.443 Base-Backbone interact. energy: 0.069 local terms energy: -149.083422 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -523.316367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.550688 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.102 local terms energy: -139.406037 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -488.849816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.849816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305063 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.360 local terms energy: -127.605932 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -492.662309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.228900 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -135.568 Base-Backbone interact. energy: 3.270 local terms energy: -138.527101 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 4.567 (S_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: 30 Temperature: 1.200000 Total energy: -476.171832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.171832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.975102 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -130.174 Base-Backbone interact. energy: -1.085 local terms energy: -130.248981 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -472.214482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.214482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.184508 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -129.699 Base-Backbone interact. energy: -1.170 local terms energy: -122.142761 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 4.970 (S_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: -482.554141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.554141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543321 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -135.532 Base-Backbone interact. energy: 1.796 local terms energy: -124.467729 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -441.578458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.578458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.221537 (E_RNA) where: Base-Base interactions energy: -326.549 where: short stacking energy: -124.712 Base-Backbone interact. energy: -1.229 local terms energy: -125.443113 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.934037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459774 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.001 local terms energy: -157.823662 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.155 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -556.628305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219716 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.683 local terms energy: -151.309979 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -42.761 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -554.084624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501134 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.002 local terms energy: -149.603336 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -505.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151871 (E_RNA) where: Base-Base interactions energy: -369.781 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.224 local terms energy: -140.147641 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -511.817359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.817359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506989 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.052 local terms energy: -145.630926 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.801 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -484.743633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889126 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.115 local terms energy: -131.926756 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -458.197123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.026109 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -121.952 Base-Backbone interact. energy: -1.284 local terms energy: -116.062497 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -493.534113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.534113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659956 (E_RNA) where: Base-Base interactions energy: -353.496 where: short stacking energy: -129.650 Base-Backbone interact. energy: -2.176 local terms energy: -139.987567 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -478.815556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208580 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.484 local terms energy: -133.639979 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -453.733067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.733067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168955 (E_RNA) where: Base-Base interactions energy: -332.813 where: short stacking energy: -123.563 Base-Backbone interact. energy: -1.713 local terms energy: -128.642613 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053092 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -164.182815 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.118 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.385001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765367 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.493 local terms energy: -151.250711 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -43.351 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -562.243245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074989 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.004 local terms energy: -152.309810 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -488.094328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373590 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.408 local terms energy: -136.738862 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -514.007827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.007827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350301 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.019 local terms energy: -142.044415 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 1.342 (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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.081586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849602 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -139.107 Base-Backbone interact. energy: 1.567 local terms energy: -141.895446 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -493.924943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.924943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922925 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -132.062 Base-Backbone interact. energy: -0.871 local terms energy: -137.943028 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -461.375008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164912 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -129.011 Base-Backbone interact. energy: -1.322 local terms energy: -121.966530 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -458.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.316075 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -125.756 Base-Backbone interact. energy: -1.074 local terms energy: -130.009148 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -459.336901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608993 (E_RNA) where: Base-Base interactions energy: -337.152 where: short stacking energy: -122.328 Base-Backbone interact. energy: 1.732 local terms energy: -127.189312 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 3.272 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -603.325129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425864 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.044 local terms energy: -171.470537 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.153 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: 33 Temperature: 0.950000 Total energy: -573.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780634 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.049 local terms energy: -159.863562 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -539.599728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177921 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -145.571 Base-Backbone interact. energy: 2.236 local terms energy: -139.854888 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -38.364 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -520.451820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900212 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.123 local terms energy: -127.409483 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 3.448 (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: 33 Temperature: 1.100000 Total energy: -499.892102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.892102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.979785 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.764 local terms energy: -139.592816 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -515.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684391 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -137.417 Base-Backbone interact. energy: 2.492 local terms energy: -144.413148 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.628 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: 33 Temperature: 1.200000 Total energy: -489.694982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.694982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891904 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.376 local terms energy: -138.959067 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -466.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263819 (E_RNA) where: Base-Base interactions energy: -336.086 where: short stacking energy: -132.845 Base-Backbone interact. energy: -1.050 local terms energy: -135.355501 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -434.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.200266 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.720 local terms energy: -113.888979 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -453.617179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.617179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.268793 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.019 local terms energy: -120.355239 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -606.352606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516887 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.000 local terms energy: -168.169145 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.372 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: 34 Temperature: 0.950000 Total energy: -567.765727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217220 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.002 local terms energy: -160.273011 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -542.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198097 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.091 local terms energy: -140.732375 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -522.220098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629259 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -142.904 Base-Backbone interact. energy: 1.244 local terms energy: -139.441850 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.467955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.112392 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.464 local terms energy: -121.621990 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -41.105 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -494.000687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914645 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -143.175 Base-Backbone interact. energy: 1.699 local terms energy: -132.574705 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 6.914 (S_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: 34 Temperature: 1.200000 Total energy: -485.109040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221481 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.839 local terms energy: -138.538975 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -472.516269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629558 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -144.753 Base-Backbone interact. energy: -1.007 local terms energy: -116.993647 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -463.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.427661 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.025 local terms energy: -113.991313 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 1.778 (S_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: 34 Temperature: 1.350000 Total energy: -427.039419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.039419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.993434 (E_RNA) where: Base-Base interactions energy: -323.029 where: short stacking energy: -115.315 Base-Backbone interact. energy: -1.077 local terms energy: -114.886938 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.372171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.372171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.589840 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.000 local terms energy: -170.528128 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -541.333483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292885 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.259 local terms energy: -141.852396 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -568.970522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942419 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.004 local terms energy: -155.448555 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -533.066628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.687486 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.142 local terms energy: -138.327838 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -44.847 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -521.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685174 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.192 local terms energy: -138.128887 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 6.133 (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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -487.550772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.513477 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.343 local terms energy: -130.027212 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 7.963 (S_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: 35 Temperature: 1.200000 Total energy: -476.047936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.889438 (E_RNA) where: Base-Base interactions energy: -353.371 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.882 local terms energy: -126.636685 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 4.842 (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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -491.548628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.548628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005336 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.145 local terms energy: -127.869606 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -37.162 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -481.963495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.223334 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.031 local terms energy: -112.525781 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.260 (S_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: 35 Temperature: 1.350000 Total energy: -435.525123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.058755 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.858 local terms energy: -113.595460 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 13.534 (S_DIST_RNA) chem. 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: -600.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193815 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.003 local terms energy: -167.798724 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.718 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -548.179482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.179482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069791 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.164 local terms energy: -150.011826 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -561.691868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558914 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.006 local terms energy: -155.805417 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -533.588988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969341 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -144.644 Base-Backbone interact. energy: 1.972 local terms energy: -149.079533 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -40.471 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -524.072269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.313620 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -139.147 Base-Backbone interact. energy: 0.082 local terms energy: -145.490189 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -487.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329795 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.750 local terms energy: -134.794480 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. 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: -483.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490504 (E_RNA) where: Base-Base interactions energy: -362.932 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.055 local terms energy: -125.502861 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 4.753 (S_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: 36 Temperature: 1.250000 Total energy: -473.138429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.138429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618228 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.771 local terms energy: -129.691686 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 7.480 (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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -484.135619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.135619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.502495 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.253 local terms energy: -127.625809 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 3.367 (S_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: 36 Temperature: 1.350000 Total energy: -424.678062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.678062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.949371 (E_RNA) where: Base-Base interactions energy: -313.939 where: short stacking energy: -119.057 Base-Backbone interact. energy: 1.308 local terms energy: -124.318615 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -609.801340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.801340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971025 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.003 local terms energy: -174.617547 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.493 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -569.508171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956589 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.002 local terms energy: -155.928337 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -538.858107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154802 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.394 local terms energy: -137.123608 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.290 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -551.639904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168674 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -145.785 Base-Backbone interact. energy: 4.179 local terms energy: -150.421435 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251853 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -144.208 Base-Backbone interact. energy: 1.126 local terms energy: -136.059281 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.746 (S_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: 37 Temperature: 1.150000 Total energy: -501.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.849404 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -137.904 Base-Backbone interact. energy: 1.282 local terms energy: -132.262856 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. 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: -490.002409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.002409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.227844 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.005 local terms energy: -135.514119 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.582 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -482.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948702 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.259 local terms energy: -128.836658 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -457.365068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.365068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.520732 (E_RNA) where: Base-Base interactions energy: -337.120 where: short stacking energy: -128.485 Base-Backbone interact. energy: -1.091 local terms energy: -123.310003 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 4.156 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -424.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222024 (E_RNA) where: Base-Base interactions energy: -319.071 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.541 local terms energy: -117.609605 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.619810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.619810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869612 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.122 local terms energy: -167.861785 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.872 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: 38 Temperature: 0.950000 Total energy: -562.905448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474242 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -152.633 Base-Backbone interact. energy: 0.357 local terms energy: -157.442070 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.161 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -570.654075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740010 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.540 local terms energy: -152.391779 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.164284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.164284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220878 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.041 local terms energy: -139.577197 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -503.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333924 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -129.387 Base-Backbone interact. energy: -1.447 local terms energy: -138.483176 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -511.887791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211405 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -141.342 Base-Backbone interact. energy: 0.801 local terms energy: -133.706732 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.020 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -500.247146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.247146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775032 (E_RNA) where: Base-Base interactions energy: -368.307 where: short stacking energy: -133.254 Base-Backbone interact. energy: 0.476 local terms energy: -133.944071 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -36.209 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -480.361537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.361537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956248 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -134.109 Base-Backbone interact. energy: 1.475 local terms energy: -119.733771 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -33.127 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -453.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381931 (E_RNA) where: Base-Base interactions energy: -342.350 where: short stacking energy: -131.358 Base-Backbone interact. energy: -1.457 local terms energy: -122.574217 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -432.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.319283 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.780 local terms energy: -113.132238 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -605.959975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109451 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -164.687822 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -566.188609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249332 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -155.403 Base-Backbone interact. energy: 0.267 local terms energy: -152.160765 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -563.946246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191653 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.485 local terms energy: -141.847295 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.948 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: 39 Temperature: 1.050000 Total energy: -535.933174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792526 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.406 local terms energy: -152.500632 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -508.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.969535 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.089 local terms energy: -140.250500 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 7.502 (S_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: 39 Temperature: 1.150000 Total energy: -495.455147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505238 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -130.691 Base-Backbone interact. energy: 0.768 local terms energy: -142.495398 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -501.717234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.717234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801621 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.062 local terms energy: -135.724339 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -458.409927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979565 (E_RNA) where: Base-Base interactions energy: -333.361 where: short stacking energy: -131.165 Base-Backbone interact. energy: -0.468 local terms energy: -135.151220 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -483.858173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.126309 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.040 local terms energy: -130.683794 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 3.268 (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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -412.001210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.001210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.010462 (E_RNA) where: Base-Base interactions energy: -314.476 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.875 local terms energy: -108.659535 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.143822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369171 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.000 local terms energy: -168.808124 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -563.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892530 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.013 local terms energy: -151.465431 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.884 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -568.876193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484802 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.637 local terms energy: -153.832248 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092869 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.306 local terms energy: -143.706919 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.633 (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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -505.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795432 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.332 local terms energy: -118.027329 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -38.643 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -498.610265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422250 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -133.685 Base-Backbone interact. energy: 3.765 local terms energy: -135.650886 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 1.812 (S_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: 40 Temperature: 1.200000 Total energy: -514.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533980 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -138.883 Base-Backbone interact. energy: 2.653 local terms energy: -139.028878 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.258 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968562 (E_RNA) where: Base-Base interactions energy: -336.110 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.008 local terms energy: -131.866306 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 14.164 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -471.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690404 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -127.148 Base-Backbone interact. energy: 0.826 local terms energy: -123.772667 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -395.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.706793 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.616 local terms energy: -102.296901 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.351074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819627 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.640503 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.209 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -576.073641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375461 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.887 local terms energy: -160.017458 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -550.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271921 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.179 local terms energy: -141.430152 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -512.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792265 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -140.488 Base-Backbone interact. energy: -1.650 local terms energy: -148.236367 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -522.157803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739568 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.075 local terms energy: -146.901894 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179014 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.030 local terms energy: -133.271909 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.148 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -509.672593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408463 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.073 local terms energy: -130.403632 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -475.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659314 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -137.303 Base-Backbone interact. energy: 2.454 local terms energy: -112.197348 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -432.504299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.504299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423197 (E_RNA) where: Base-Base interactions energy: -328.602 where: short stacking energy: -121.435 Base-Backbone interact. energy: -0.905 local terms energy: -113.916257 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 10.919 (S_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: 41 Temperature: 1.350000 Total energy: -389.592220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.592220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260590 (E_RNA) where: Base-Base interactions energy: -297.365 where: short stacking energy: -115.254 Base-Backbone interact. energy: 4.831 local terms energy: -110.214159 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -582.054915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.054915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323229 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -155.151 Base-Backbone interact. energy: -1.255 local terms energy: -161.749909 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.915 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: 42 Temperature: 0.950000 Total energy: -593.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071603 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.042 local terms energy: -165.900142 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -553.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.472079 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.293 local terms energy: -162.817465 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 1.046 (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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -532.118860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624670 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -143.736 Base-Backbone interact. energy: 0.204 local terms energy: -148.933525 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -537.366688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943556 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -142.863 Base-Backbone interact. energy: 0.822 local terms energy: -142.281126 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -41.597 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: 42 Temperature: 1.150000 Total energy: -514.151936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709723 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.024 local terms energy: -140.671687 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149563 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -140.412 Base-Backbone interact. energy: -1.069 local terms energy: -131.040830 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -493.105791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269758 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -132.605 Base-Backbone interact. energy: 1.434 local terms energy: -133.791680 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.164 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.484064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.484064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.579262 (E_RNA) where: Base-Base interactions energy: -320.113 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.612 local terms energy: -124.543775 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -428.786948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.786948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.573975 (E_RNA) where: Base-Base interactions energy: -324.786 where: short stacking energy: -123.373 Base-Backbone interact. energy: 2.731 local terms energy: -114.519014 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 7.787 (S_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: 43 Temperature: 0.900000 Total energy: -574.461899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686254 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.539 local terms energy: -160.344464 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -606.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.502133 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.003 local terms energy: -163.489564 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -561.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592448 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.007 local terms energy: -155.436687 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -514.348839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605419 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -140.623 Base-Backbone interact. energy: 1.037 local terms energy: -151.876759 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.444663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432858 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.067 local terms energy: -136.077219 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -505.771077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683719 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -140.399 Base-Backbone interact. energy: 0.517 local terms energy: -129.611626 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.164 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -501.231509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025999 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.063 local terms energy: -130.346265 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -41.219 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -489.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651886 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -137.805 Base-Backbone interact. energy: 0.786 local terms energy: -132.510684 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -443.970861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.210977 (E_RNA) where: Base-Base interactions energy: -327.906 where: short stacking energy: -120.625 Base-Backbone interact. energy: -1.062 local terms energy: -121.653799 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -429.049329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.049329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.301101 (E_RNA) where: Base-Base interactions energy: -314.146 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.797 local terms energy: -121.358163 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. 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: -601.639807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041306 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.484313 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -49.486 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: 44 Temperature: 0.950000 Total energy: -577.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793818 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.968 local terms energy: -162.623801 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -523.713035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473101 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.651 local terms energy: -140.286009 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -566.537652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213881 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.003 local terms energy: -154.042805 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -515.337764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.337764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.029500 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -135.893 Base-Backbone interact. energy: 1.858 local terms energy: -148.738833 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -40.561 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -510.722512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895134 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.053 local terms energy: -122.627018 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -497.502554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045918 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.240 local terms energy: -138.115655 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 3.543 (S_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: -493.595525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.982899 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -137.851 Base-Backbone interact. energy: 1.011 local terms energy: -119.963670 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.387 (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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -450.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.322721 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.962 local terms energy: -123.056557 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -433.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982208 (E_RNA) where: Base-Base interactions energy: -320.255 where: short stacking energy: -118.212 Base-Backbone interact. energy: -1.706 local terms energy: -122.021313 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.015151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548476 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.280 local terms energy: -167.726693 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -576.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461123 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.738 local terms energy: -162.386730 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -522.464258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982555 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.873 local terms energy: -144.797956 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. 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: -547.777725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826735 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.010 local terms energy: -144.813406 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -523.502096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.934650 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.429 local terms energy: -143.316909 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.229199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.319989 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.054 local terms energy: -137.487320 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -496.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756876 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -137.738 Base-Backbone interact. energy: 3.001 local terms energy: -126.824114 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -35.381 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -501.803645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612994 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -132.978 Base-Backbone interact. energy: 0.456 local terms energy: -124.994589 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -428.561888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.561888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.909361 (E_RNA) where: Base-Base interactions energy: -321.824 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.544 local terms energy: -114.084518 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -406.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.708471 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.246 local terms energy: -105.043629 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -607.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131499 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.000 local terms energy: -168.946523 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -52.691 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -573.647402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884716 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.892 local terms energy: -160.561344 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -552.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353914 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.001 local terms energy: -149.112863 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -515.713734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.698672 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.669 local terms energy: -137.487416 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 5.985 (S_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: 46 Temperature: 1.100000 Total energy: -507.946406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.946406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420574 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.005 local terms energy: -122.888391 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.474 (S_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: 46 Temperature: 1.150000 Total energy: -513.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.696708 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.375 local terms energy: -140.677495 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -499.856565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.447112 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -135.417 Base-Backbone interact. energy: 1.180 local terms energy: -134.093831 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.947 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -477.497063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.793080 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -136.064 Base-Backbone interact. energy: 1.918 local terms energy: -121.185252 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 3.296 (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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -434.175843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.175843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326632 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.505 local terms energy: -121.427954 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -430.046333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.691082 (E_RNA) where: Base-Base interactions energy: -314.550 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.957 local terms energy: -125.633231 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -599.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205045 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.796759 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -560.598536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924369 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.133 local terms energy: -150.049722 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 1.326 (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: 47 Temperature: 1.000000 Total energy: -553.996720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226503 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.458 local terms energy: -150.764692 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -43.654 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -527.211293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.760418 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -137.083 Base-Backbone interact. energy: 2.030 local terms energy: -137.270474 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.194 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -505.422048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.422048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116384 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.378 local terms energy: -134.911554 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -506.927536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.310442 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -137.896 Base-Backbone interact. energy: 0.125 local terms energy: -142.469953 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -39.778 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.066095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.157260 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.919 local terms energy: -124.014301 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -432.096293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.096293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.708171 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -120.651 Base-Backbone interact. energy: 1.792 local terms energy: -126.900840 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -497.096410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.372198 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.818 local terms energy: -129.424676 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -442.921668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.921668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358976 (E_RNA) where: Base-Base interactions energy: -331.008 where: short stacking energy: -121.544 Base-Backbone interact. energy: -1.056 local terms energy: -119.319773 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.070222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.107997 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -168.579887 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.337 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -562.434166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148479 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.122 local terms energy: -152.954781 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 1.714 (S_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: 48 Temperature: 1.000000 Total energy: -569.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096925 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.334 local terms energy: -151.450893 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -534.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808113 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.132 local terms energy: -141.626008 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -529.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744762 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -149.983 Base-Backbone interact. energy: 1.075 local terms energy: -143.786207 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.829 (S_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: 48 Temperature: 1.150000 Total energy: -493.899770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770062 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.452 local terms energy: -139.682370 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -488.821728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.821728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619201 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.231 local terms energy: -138.852920 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -420.644150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.429674 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.574 local terms energy: -106.267378 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 7.786 (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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -502.551095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.202966 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.426 local terms energy: -128.007978 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -449.125028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.398801 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -130.063 Base-Backbone interact. energy: 0.363 local terms energy: -123.009099 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823080 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -164.813304 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -565.366667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379026 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.603 local terms energy: -160.472187 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -562.879683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269091 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -149.760 Base-Backbone interact. energy: -1.120 local terms energy: -143.446152 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.228 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -523.511468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547402 (E_RNA) where: Base-Base interactions energy: -376.210 where: short stacking energy: -142.666 Base-Backbone interact. energy: 0.078 local terms energy: -148.415897 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -535.437099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.272398 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.000 local terms energy: -148.550879 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.147165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154271 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.170 local terms energy: -129.208044 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -489.953353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608724 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.540 local terms energy: -140.349200 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -488.518781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410644 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -131.554 Base-Backbone interact. energy: 3.275 local terms energy: -138.851344 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.892 (S_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: 49 Temperature: 1.300000 Total energy: -418.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.661627 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.069 local terms energy: -119.883295 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -422.511304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.511304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.755384 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -115.204 Base-Backbone interact. energy: -1.070 local terms energy: -112.115887 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 8.244 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -606.428328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645090 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.005 local terms energy: -164.189018 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.551 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -566.084313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373147 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.138 local terms energy: -154.435683 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -570.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066344 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.254 local terms energy: -152.547402 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.559 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: 50 Temperature: 1.050000 Total energy: -533.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.611263 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.723 local terms energy: -149.690455 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.845 (S_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: -511.960991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702674 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.062 local terms energy: -149.843002 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 6.742 (S_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: 50 Temperature: 1.150000 Total energy: -500.522397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.522397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.324739 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -134.502 Base-Backbone interact. energy: 7.392 local terms energy: -130.937563 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -491.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356671 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -144.093 Base-Backbone interact. energy: -1.109 local terms energy: -141.545174 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 8.816 (S_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: 50 Temperature: 1.250000 Total energy: -506.026812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.026812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.444752 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -138.211 Base-Backbone interact. energy: 0.260 local terms energy: -135.891835 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -413.711641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628631 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -123.577 Base-Backbone interact. energy: -1.104 local terms energy: -110.628990 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 16.917 (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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -387.271943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441237 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.850 local terms energy: -95.520406 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 5.169 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -599.009716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214040 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.163 local terms energy: -172.771580 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.090 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -581.298215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300114 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -152.127 Base-Backbone interact. energy: 0.877 local terms energy: -158.659024 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -44.387 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -563.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947961 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.021 local terms energy: -149.160770 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -43.862 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -522.412011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803296 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -135.882 Base-Backbone interact. energy: 0.120 local terms energy: -128.161325 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.157 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: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -510.614887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.614887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132153 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.445 local terms energy: -139.509905 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -500.269828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480790 (E_RNA) where: Base-Base interactions energy: -369.042 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.376 local terms energy: -136.142006 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -501.633979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.461509 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -143.374 Base-Backbone interact. energy: 2.257 local terms energy: -126.544561 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -445.019254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.144445 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.503 local terms energy: -127.582431 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -472.557182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.557182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.410630 (E_RNA) where: Base-Base interactions energy: -343.096 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.079 local terms energy: -133.235789 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 3.853 (S_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: 51 Temperature: 1.350000 Total energy: -401.347534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.347534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.799975 (E_RNA) where: Base-Base interactions energy: -284.319 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.536 local terms energy: -129.944139 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660729 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.243 local terms energy: -172.580161 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.239 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: 52 Temperature: 0.950000 Total energy: -572.116264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040905 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.007 local terms energy: -166.059249 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -572.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456566 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.252 local terms energy: -160.509316 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -44.765 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -525.805342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.805342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.243744 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.007 local terms energy: -141.425005 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -520.034631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763096 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -148.649 Base-Backbone interact. energy: 0.732 local terms energy: -128.932994 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.728 (S_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: 52 Temperature: 1.150000 Total energy: -494.162998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.614909 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.508 local terms energy: -122.145053 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -495.026843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.619223 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -135.897 Base-Backbone interact. energy: 1.313 local terms energy: -110.160544 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -37.609 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -449.446578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.446578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.806364 (E_RNA) where: Base-Base interactions energy: -337.700 where: short stacking energy: -130.735 Base-Backbone interact. energy: 1.932 local terms energy: -121.038572 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -486.456830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.456830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747635 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -125.241 Base-Backbone interact. energy: 0.297 local terms energy: -133.917019 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -421.014314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.765919 (E_RNA) where: Base-Base interactions energy: -306.552 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.080 local terms energy: -122.134125 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 7.752 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -603.468599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641486 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.015 local terms energy: -165.716597 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.206921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445509 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.914 local terms energy: -149.069210 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -45.241 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -558.123471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559376 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.346 local terms energy: -152.428611 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 1.436 (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: 53 Temperature: 1.050000 Total energy: -534.575882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491072 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -149.003 Base-Backbone interact. energy: 0.867 local terms energy: -139.552380 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 2.915 (S_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: 53 Temperature: 1.100000 Total energy: -531.252457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833111 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.006 local terms energy: -133.968853 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -501.858720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.858720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762591 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -137.110 Base-Backbone interact. energy: 0.846 local terms energy: -129.794444 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -485.214654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.214654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636543 (E_RNA) where: Base-Base interactions energy: -351.167 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.976 local terms energy: -137.493821 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -509.553894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.209241 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -140.328 Base-Backbone interact. energy: -1.279 local terms energy: -134.665621 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.655 (S_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: 53 Temperature: 1.300000 Total energy: -440.038595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.038595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.279789 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -127.793 Base-Backbone interact. energy: 0.160 local terms energy: -123.308190 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 9.241 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -413.143551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.838863 (E_RNA) where: Base-Base interactions energy: -301.570 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.347 local terms energy: -125.921606 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 14.695 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.765262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042037 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.451670 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -569.131312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538017 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.865 local terms energy: -159.712219 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -44.905 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.695896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588963 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.010 local terms energy: -150.622801 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.893 (S_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: -526.417557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.253003 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.152 local terms energy: -134.334529 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -517.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.447375 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -137.478 Base-Backbone interact. energy: 1.680 local terms energy: -137.702680 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -524.582443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760530 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.621 local terms energy: -139.870694 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -520.374219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.374219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194613 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.044 local terms energy: -137.683892 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -37.920 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -459.895726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.800334 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -131.169 Base-Backbone interact. energy: -1.160 local terms energy: -115.572633 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -406.822333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.822333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.864940 (E_RNA) where: Base-Base interactions energy: -298.540 where: short stacking energy: -106.142 Base-Backbone interact. energy: -0.469 local terms energy: -118.855877 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -437.945267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.945267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659758 (E_RNA) where: Base-Base interactions energy: -327.300 where: short stacking energy: -127.666 Base-Backbone interact. energy: 1.274 local terms energy: -124.633769 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 12.714 (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: 55 Temperature: 0.900000 Total energy: -605.105025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255005 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.743 local terms energy: -157.036486 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.303 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: 55 Temperature: 0.950000 Total energy: -574.617970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142535 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -157.020 Base-Backbone interact. energy: 0.446 local terms energy: -149.927993 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -46.286 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -559.224991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292882 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.071 local terms energy: -154.025212 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.437 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: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -534.523551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.523551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707790 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -147.895 Base-Backbone interact. energy: 2.329 local terms energy: -143.819135 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.184 (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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625825 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -141.732 Base-Backbone interact. energy: 3.290 local terms energy: -138.056376 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -510.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314378 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -135.410 Base-Backbone interact. energy: 1.605 local terms energy: -140.953066 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.341 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -510.232243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.783958 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.114 local terms energy: -136.709061 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.552 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -426.896242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.896242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335373 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -124.974 Base-Backbone interact. energy: 0.607 local terms energy: -122.739421 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -468.368216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035909 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.661 local terms energy: -131.789003 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -435.757351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.070605 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -119.645 Base-Backbone interact. energy: -0.830 local terms energy: -127.240120 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 8.313 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -579.309334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421867 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -155.055 Base-Backbone interact. energy: -1.249 local terms energy: -154.088653 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -593.646643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900048 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.002 local terms energy: -167.842069 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.991 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -556.311543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630849 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.022 local terms energy: -142.330103 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.462 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -533.861265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062512 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -141.196 Base-Backbone interact. energy: 0.303 local terms energy: -149.374837 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -520.414053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.414053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633222 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.400 local terms energy: -138.190374 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -515.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913150 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.368 local terms energy: -130.535139 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.780 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -511.779728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.779728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.293329 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.298 local terms energy: -129.723836 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -415.733890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.733890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594585 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.438 local terms energy: -123.601969 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -481.801325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.531961 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.513 local terms energy: -128.967039 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -440.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863366 (E_RNA) where: Base-Base interactions energy: -337.681 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.627 local terms energy: -113.555590 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 11.804 (S_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: 57 Temperature: 0.900000 Total energy: -580.867333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.892340 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.502 local terms energy: -156.712028 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.256652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319926 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.000 local terms energy: -172.512808 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -560.392207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882448 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.038 local terms energy: -154.411350 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -46.338 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: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -530.274072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880443 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -141.296 Base-Backbone interact. energy: 3.388 local terms energy: -147.903823 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.299 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: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -535.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310972 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.072 local terms energy: -147.318073 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.845 (S_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: 57 Temperature: 1.150000 Total energy: -513.117426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.538686 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.696 local terms energy: -132.591115 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.421 (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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -481.311851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.311851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.440985 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.029 local terms energy: -117.529156 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.392249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.670784 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -140.402 Base-Backbone interact. energy: -0.653 local terms energy: -123.946079 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -411.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.279783 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.805 local terms energy: -113.351242 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -468.167639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.228389 (E_RNA) where: Base-Base interactions energy: -345.144 where: short stacking energy: -128.405 Base-Backbone interact. energy: 0.189 local terms energy: -131.273195 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -599.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637911 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.017 local terms energy: -166.841760 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.717 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -569.946201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113129 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.626 local terms energy: -150.396424 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -559.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716563 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.004 local terms energy: -147.387411 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -537.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.920470 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -147.252 Base-Backbone interact. energy: 0.796 local terms energy: -140.777025 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.703 (S_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: 58 Temperature: 1.100000 Total energy: -526.539080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781045 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -141.627 Base-Backbone interact. energy: -1.270 local terms energy: -150.807311 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -514.626597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726464 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -144.831 Base-Backbone interact. energy: 1.255 local terms energy: -142.349566 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.100 (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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -481.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155592 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -144.859 Base-Backbone interact. energy: 0.742 local terms energy: -129.764876 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -461.204273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.204273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637939 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -118.665 Base-Backbone interact. energy: 0.075 local terms energy: -129.699432 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -435.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.818787 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -128.529 Base-Backbone interact. energy: 1.320 local terms energy: -118.941169 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 10.514 (S_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: 58 Temperature: 1.350000 Total energy: -418.516398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.516398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639701 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.127 local terms energy: -110.779107 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.062552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251919 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -167.412295 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -575.020805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400084 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.001 local terms energy: -162.413069 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -560.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966442 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -148.751 Base-Backbone interact. energy: 3.471 local terms energy: -155.065644 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.475 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -539.441593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542071 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -144.165 Base-Backbone interact. energy: -1.219 local terms energy: -141.148463 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -529.751279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113820 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -147.489 Base-Backbone interact. energy: 0.753 local terms energy: -152.615624 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -499.139524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389404 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.493 local terms energy: -129.516447 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -497.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801219 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -134.544 Base-Backbone interact. energy: -1.709 local terms energy: -138.383646 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 2.905 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -447.181663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.538900 (E_RNA) where: Base-Base interactions energy: -325.107 where: short stacking energy: -120.201 Base-Backbone interact. energy: -1.758 local terms energy: -125.673617 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 5.357 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -480.822959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519453 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.023 local terms energy: -107.662688 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -5.607 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -40.672 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: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -400.752618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.752618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691706 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -117.286 Base-Backbone interact. energy: 0.665 local terms energy: -109.487579 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.652621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914701 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.000 local terms energy: -162.479436 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.192 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -567.544919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075896 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.126 local terms energy: -153.088544 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -556.891286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409760 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -154.280 Base-Backbone interact. energy: 1.609 local terms energy: -138.338548 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -38.817 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -550.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869504 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -143.445 Base-Backbone interact. energy: -1.131 local terms energy: -141.859216 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -43.946 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -500.051314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.051314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049399 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.051 local terms energy: -131.206584 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 5.998 (S_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: 60 Temperature: 1.150000 Total energy: -514.583234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817539 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.838 local terms energy: -138.327286 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -37.567 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -507.357177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.271466 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.063 local terms energy: -139.371194 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.914 (S_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: 60 Temperature: 1.250000 Total energy: -440.210934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.210934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164617 (E_RNA) where: Base-Base interactions energy: -322.947 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.161 local terms energy: -124.105927 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -490.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279775 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.003 local terms energy: -131.385332 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -408.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.997945 (E_RNA) where: Base-Base interactions energy: -309.064 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.765 local terms energy: -108.169516 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 9.656 (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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530379 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.211 local terms energy: -170.991949 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.264 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -558.255937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371568 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.154 local terms energy: -148.662035 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.647 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: 61 Temperature: 1.000000 Total energy: -562.603420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978367 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.014 local terms energy: -157.239024 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.643216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922202 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.481 local terms energy: -147.906440 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -519.238364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861230 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.028 local terms energy: -146.517898 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 4.623 (S_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: 61 Temperature: 1.150000 Total energy: -516.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791394 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.128 local terms energy: -134.760675 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -501.818060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.994184 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.173 local terms energy: -138.507430 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -35.602 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -502.164443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839697 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.160 local terms energy: -132.443186 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -426.807467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383283 (E_RNA) where: Base-Base interactions energy: -315.269 where: short stacking energy: -119.388 Base-Backbone interact. energy: 1.014 local terms energy: -116.193595 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -412.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.514671 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.049 local terms energy: -114.480914 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788194 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.000 local terms energy: -167.822337 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -558.747108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989912 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.609 local terms energy: -147.939175 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.136 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -562.211704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946725 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.006 local terms energy: -157.618774 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -549.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472872 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -157.009 Base-Backbone interact. energy: 0.438 local terms energy: -137.575401 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -43.004 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -510.728450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028524 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -137.553 Base-Backbone interact. energy: 0.079 local terms energy: -147.289034 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -502.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.662201 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.400 local terms energy: -142.066351 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -513.636224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928766 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.063 local terms energy: -136.227459 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -485.703311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440289 (E_RNA) where: Base-Base interactions energy: -365.160 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.650 local terms energy: -121.630328 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -417.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.809252 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -101.808 Base-Backbone interact. energy: 0.838 local terms energy: -107.879866 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -405.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.168984 (E_RNA) where: Base-Base interactions energy: -312.508 where: short stacking energy: -122.142 Base-Backbone interact. energy: 0.486 local terms energy: -106.146804 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 12.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -600.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.027226 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.007 local terms energy: -165.402084 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -574.580660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818890 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.054 local terms energy: -151.670918 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -551.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278418 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.340 local terms energy: -137.095616 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.282 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -555.168705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456660 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.418 local terms energy: -145.587143 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -42.787 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -512.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522967 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -139.414 Base-Backbone interact. energy: 5.734 local terms energy: -147.941839 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -502.375459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878092 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.034 local terms energy: -131.196551 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -483.868000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.868000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137979 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -135.749 Base-Backbone interact. energy: -1.193 local terms energy: -133.040264 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 9.270 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.430886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.439399 (E_RNA) where: Base-Base interactions energy: -356.966 where: short stacking energy: -136.268 Base-Backbone interact. energy: 1.211 local terms energy: -136.684290 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -423.812388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.778030 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -120.579 Base-Backbone interact. energy: 2.113 local terms energy: -123.190090 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -397.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011122 (E_RNA) where: Base-Base interactions energy: -294.731 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.620 local terms energy: -114.659816 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.377329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705107 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.000 local terms energy: -169.591802 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.742 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -576.348731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052284 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.001 local terms energy: -166.530753 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -559.750804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281750 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.006 local terms energy: -151.425119 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -41.541 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -551.375576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517545 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -151.956 Base-Backbone interact. energy: -1.629 local terms energy: -145.274149 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -522.337163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814154 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.005 local terms energy: -121.893354 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -39.046 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -512.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888709 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.121 local terms energy: -133.061951 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -496.784214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.784214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988428 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.188 local terms energy: -133.450009 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -471.116241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399452 (E_RNA) where: Base-Base interactions energy: -362.349 where: short stacking energy: -139.556 Base-Backbone interact. energy: 5.125 local terms energy: -119.175555 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -400.284618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.284618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330351 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.602 local terms energy: -120.493606 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 15.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -398.625011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.800601 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.130 local terms energy: -109.513936 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 8.176 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -596.929122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291974 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.000 local terms energy: -159.865280 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -590.497253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015599 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.006 local terms energy: -165.766710 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.333 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -552.799873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964413 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -150.630 Base-Backbone interact. energy: 1.187 local terms energy: -139.723064 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -551.631092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133774 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.740 local terms energy: -139.971352 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.520 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -533.818823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.818823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165722 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -143.943 Base-Backbone interact. energy: 0.386 local terms energy: -145.022281 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -510.714998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556751 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -144.556 Base-Backbone interact. energy: 0.865 local terms energy: -133.799221 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -493.897317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209518 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -137.318 Base-Backbone interact. energy: 0.239 local terms energy: -130.269304 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -496.861838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401932 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -126.298 Base-Backbone interact. energy: 1.455 local terms energy: -147.275301 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 2.540 (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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -419.516570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.516570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.298782 (E_RNA) where: Base-Base interactions energy: -309.491 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.873 local terms energy: -123.934213 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 14.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -401.473070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.473070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912284 (E_RNA) where: Base-Base interactions energy: -296.744 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.656 local terms energy: -110.512147 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -606.938397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190000 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.156 local terms energy: -168.253446 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.355 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -599.437377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661102 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.000 local terms energy: -158.152745 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.318 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -549.854553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166883 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -148.796 Base-Backbone interact. energy: 1.179 local terms energy: -141.751697 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.624 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.707414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830967 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.302 local terms energy: -151.467910 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 1.124 (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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -536.299826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.081117 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -148.263 Base-Backbone interact. energy: 2.397 local terms energy: -143.752583 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -522.766192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.589400 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.004 local terms energy: -146.970130 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -39.279 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -497.295199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585357 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.661 local terms energy: -126.400690 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.470436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814152 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.167 local terms energy: -138.257285 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -439.366674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.583073 (E_RNA) where: Base-Base interactions energy: -330.367 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.167 local terms energy: -113.048385 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -404.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.645104 (E_RNA) where: Base-Base interactions energy: -293.768 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.519 local terms energy: -120.358721 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 9.821 (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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -601.575357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.575357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986136 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.042 local terms energy: -170.840646 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.527 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.172084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384013 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -169.741206 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.738 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -550.331607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055509 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -149.641 Base-Backbone interact. energy: 1.134 local terms energy: -149.389118 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -37.002 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -542.702673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.464461 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -152.257 Base-Backbone interact. energy: 3.163 local terms energy: -144.635535 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.534366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115844 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.958 local terms energy: -146.817281 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -527.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085112 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.008 local terms energy: -141.657562 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 1.547 (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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -474.725398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.198706 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.497 local terms energy: -130.041199 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.230919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.230919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.408661 (E_RNA) where: Base-Base interactions energy: -349.509 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.144 local terms energy: -141.755685 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -447.688300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.688300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.946079 (E_RNA) where: Base-Base interactions energy: -333.614 where: short stacking energy: -119.089 Base-Backbone interact. energy: 0.520 local terms energy: -118.851763 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 4.258 (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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -396.012056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402018 (E_RNA) where: Base-Base interactions energy: -285.485 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.661 local terms energy: -123.255519 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -601.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156786 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.000 local terms energy: -163.759697 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.027267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141123 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.238 local terms energy: -164.255778 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.922 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -551.377418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468318 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.745 local terms energy: -141.713335 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -542.037028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.037028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610700 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -145.521 Base-Backbone interact. energy: 0.386 local terms energy: -145.391897 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -40.542 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -552.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068917 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.264 local terms energy: -150.612995 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.144 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -532.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644871 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.004 local terms energy: -141.265669 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -40.364 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -509.690926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.637190 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -138.744 Base-Backbone interact. energy: 2.894 local terms energy: -129.942172 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -463.945327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.696791 (E_RNA) where: Base-Base interactions energy: -339.511 where: short stacking energy: -125.278 Base-Backbone interact. energy: 0.500 local terms energy: -129.069506 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -458.205023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409068 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -135.627 Base-Backbone interact. energy: 7.273 local terms energy: -116.303143 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -404.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.308936 (E_RNA) where: Base-Base interactions energy: -298.379 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.767 local terms energy: -115.163277 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -602.811941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951211 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.174 local terms energy: -162.126210 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.084 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: 69 Temperature: 0.950000 Total energy: -601.913032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184869 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.004 local terms energy: -160.707564 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -550.010253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192710 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -145.697 Base-Backbone interact. energy: 3.188 local terms energy: -145.660722 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.490 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453718 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -149.540 Base-Backbone interact. energy: 0.456 local terms energy: -154.368025 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.599 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -549.698507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051444 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -143.392 Base-Backbone interact. energy: 0.370 local terms energy: -154.816976 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -514.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.884660 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -135.914 Base-Backbone interact. energy: 0.493 local terms energy: -149.327845 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -519.474307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.926775 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.006 local terms energy: -136.876644 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -469.840215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.840215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752290 (E_RNA) where: Base-Base interactions energy: -364.002 where: short stacking energy: -135.469 Base-Backbone interact. energy: 4.182 local terms energy: -122.095424 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -436.455755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.455755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.564253 (E_RNA) where: Base-Base interactions energy: -318.583 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.783 local terms energy: -127.198256 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -422.856089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.481217 (E_RNA) where: Base-Base interactions energy: -319.835 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.697 local terms energy: -112.949325 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -605.966739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260390 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.000 local terms energy: -167.177198 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949077 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.165 local terms energy: -169.055343 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.866 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -548.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655090 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -148.975 Base-Backbone interact. energy: 0.802 local terms energy: -141.505905 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -542.605516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687212 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.155 local terms energy: -151.765512 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -520.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.997931 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.210 local terms energy: -136.041422 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -540.769932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187853 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.370 local terms energy: -138.521765 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.743 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -509.700025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716248 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.010 local terms energy: -129.283318 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.921 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -471.641193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.641193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.979260 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -129.768 Base-Backbone interact. energy: 0.429 local terms energy: -139.827142 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -422.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.528394 (E_RNA) where: Base-Base interactions energy: -301.535 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.846 local terms energy: -128.147454 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -425.131096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.131096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.470446 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.468 local terms energy: -115.319070 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 8.339 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -602.732231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918537 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.348876 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -596.443547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632567 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.976978 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -543.328487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769084 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -152.300 Base-Backbone interact. energy: 3.620 local terms energy: -139.836037 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -36.021 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -520.866834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.175094 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.324 local terms energy: -139.996141 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.426 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -520.627798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.627798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263923 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -141.070 Base-Backbone interact. energy: -1.313 local terms energy: -134.089170 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -551.304654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574298 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -146.690 Base-Backbone interact. energy: -1.030 local terms energy: -150.381743 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -504.263007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576957 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.054 local terms energy: -134.668994 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -470.113017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.113017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937831 (E_RNA) where: Base-Base interactions energy: -339.923 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.463 local terms energy: -133.551387 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 3.825 (S_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: 71 Temperature: 1.300000 Total energy: -417.044316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.044316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.748771 (E_RNA) where: Base-Base interactions energy: -312.203 where: short stacking energy: -117.869 Base-Backbone interact. energy: 1.144 local terms energy: -117.690021 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -398.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.493966 (E_RNA) where: Base-Base interactions energy: -284.268 where: short stacking energy: -108.682 Base-Backbone interact. energy: -1.284 local terms energy: -121.941901 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.756552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955352 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.019 local terms energy: -165.471108 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.125416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595440 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -160.001471 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.187 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -556.765235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253202 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -152.497 Base-Backbone interact. energy: 0.456 local terms energy: -152.392261 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -40.121 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -521.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067538 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.407 local terms energy: -143.274207 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -547.898132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471392 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.414 local terms energy: -145.967311 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.154 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -507.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837791 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -138.896 Base-Backbone interact. energy: 0.903 local terms energy: -130.146147 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -501.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163470 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.060 local terms energy: -130.957409 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -34.431 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -478.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993585 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.569 local terms energy: -136.354962 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -432.926333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.926333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.412842 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.454 local terms energy: -113.570313 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -388.574479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.574479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.097365 (E_RNA) where: Base-Base interactions energy: -294.071 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.597 local terms energy: -100.429986 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 6.523 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.686718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816029 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.042 local terms energy: -161.072105 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.822945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.968118 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.055097 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -557.024102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469069 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.488 local terms energy: -146.984339 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -40.331 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526859 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.414 local terms energy: -153.241691 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.328 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -528.895884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182210 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -140.524 Base-Backbone interact. energy: -0.366 local terms energy: -134.398313 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -40.474 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: 73 Temperature: 1.150000 Total energy: -524.915088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605186 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.793 local terms energy: -131.974437 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -38.950 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -499.460407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653892 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -136.059 Base-Backbone interact. energy: 4.200 local terms energy: -124.500383 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -441.452869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.452869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.986594 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.215 local terms energy: -123.437606 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 8.534 (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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -467.129680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.129680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.809074 (E_RNA) where: Base-Base interactions energy: -357.567 where: short stacking energy: -130.932 Base-Backbone interact. energy: 0.108 local terms energy: -119.169796 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -406.953663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.466706 (E_RNA) where: Base-Base interactions energy: -298.965 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.980 local terms energy: -115.521816 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.866327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236563 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.123 local terms energy: -165.344695 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -595.425319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495423 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.122 local terms energy: -161.569339 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.320 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: 74 Temperature: 1.000000 Total energy: -571.663789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847523 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.609 local terms energy: -153.872239 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -552.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573111 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.722 local terms energy: -142.423438 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -41.013 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: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -536.092454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.092454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739643 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.857 local terms energy: -140.394926 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -502.256187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.804201 (E_RNA) where: Base-Base interactions energy: -359.966 where: short stacking energy: -137.797 Base-Backbone interact. energy: 1.339 local terms energy: -146.177547 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -505.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155955 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.092 local terms energy: -140.077066 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -442.111344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.111344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628392 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.498 local terms energy: -129.627398 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.983056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.983056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583049 (E_RNA) where: Base-Base interactions energy: -357.456 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.423 local terms energy: -127.364194 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -382.061775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.061775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.740103 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.035 local terms energy: -98.852818 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.624831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.932628 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.456208 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.529 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -595.089375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362022 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.702094 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -574.182881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222363 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.348 local terms energy: -158.093411 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -538.081990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120032 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.638 local terms energy: -138.317406 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -535.740921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367382 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -141.609 Base-Backbone interact. energy: -1.292 local terms energy: -147.770920 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -40.550 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -503.421568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.421568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885341 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.499 local terms energy: -128.182768 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -36.492 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -495.134887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.470618 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.267 local terms energy: -128.774362 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 2.336 (S_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: 75 Temperature: 1.250000 Total energy: -469.397272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106861 (E_RNA) where: Base-Base interactions energy: -348.266 where: short stacking energy: -132.045 Base-Backbone interact. energy: -1.116 local terms energy: -133.517790 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -440.800124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.800124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.755322 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -117.199 Base-Backbone interact. energy: -1.836 local terms energy: -111.137484 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -402.453001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.453001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.491201 (E_RNA) where: Base-Base interactions energy: -303.236 where: short stacking energy: -123.134 Base-Backbone interact. energy: 8.826 local terms energy: -120.081922 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.364355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575920 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.002 local terms energy: -169.885722 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -595.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071631 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.003 local terms energy: -164.615451 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.420 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -568.559951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712976 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.886 local terms energy: -157.762205 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -551.523766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642120 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -148.135 Base-Backbone interact. energy: 0.732 local terms energy: -138.913535 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -38.820 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -517.947557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063042 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.338 local terms energy: -126.494911 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -525.762728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417568 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -139.038 Base-Backbone interact. energy: 0.247 local terms energy: -144.047301 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -496.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614546 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -135.559 Base-Backbone interact. energy: 2.401 local terms energy: -131.771762 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -483.632219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.632219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097588 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -131.995 Base-Backbone interact. energy: -1.661 local terms energy: -129.620782 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.825 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -434.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.438843 (E_RNA) where: Base-Base interactions energy: -317.785 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.568 local terms energy: -119.085151 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -426.263974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.263974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.741242 (E_RNA) where: Base-Base interactions energy: -313.553 where: short stacking energy: -119.166 Base-Backbone interact. energy: -1.023 local terms energy: -115.165027 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129230 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.002 local terms energy: -174.445074 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -51.744 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -585.758628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934453 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.042 local terms energy: -158.673586 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -51.540 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: 77 Temperature: 1.000000 Total energy: -576.876218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396588 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -154.631 Base-Backbone interact. energy: -1.792 local terms energy: -158.740275 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.378 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593856 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -152.761 Base-Backbone interact. energy: -1.322 local terms energy: -140.211110 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -521.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292758 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.659 local terms energy: -145.075061 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.660986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366559 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.829 local terms energy: -136.235495 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.706 (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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.378113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.378113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617055 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -145.673 Base-Backbone interact. energy: 1.153 local terms energy: -133.842307 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -496.773505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.331152 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -142.552 Base-Backbone interact. energy: -1.194 local terms energy: -141.281497 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 10.558 (S_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: 77 Temperature: 1.300000 Total energy: -420.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293722 (E_RNA) where: Base-Base interactions energy: -315.150 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.609 local terms energy: -108.773651 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -426.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.973988 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -118.034 Base-Backbone interact. energy: 0.131 local terms energy: -132.970547 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 6.266 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.348806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767394 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.002 local terms energy: -174.979713 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.853 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -591.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249117 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.042 local terms energy: -167.180917 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -571.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428147 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -155.073 Base-Backbone interact. energy: 0.149 local terms energy: -159.149782 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -540.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662843 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -147.448 Base-Backbone interact. energy: -1.279 local terms energy: -135.680581 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -522.723567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534127 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.575 local terms energy: -134.780278 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -504.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974576 (E_RNA) where: Base-Base interactions energy: -379.348 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.115 local terms energy: -127.510987 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -490.230759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.636735 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.712 local terms energy: -140.465172 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -499.362971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660626 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -136.297 Base-Backbone interact. energy: -1.131 local terms energy: -138.708522 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -443.717648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.717648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448127 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.020 local terms energy: -123.946104 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 4.730 (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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -452.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316975 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -130.172 Base-Backbone interact. energy: 0.798 local terms energy: -133.496252 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -601.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.006334 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.241 local terms energy: -160.071329 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -589.996297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108167 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.000 local terms energy: -159.920834 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -580.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181233 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.439 local terms energy: -153.349267 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -520.118405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.118405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.635587 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.995 local terms energy: -130.519522 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -39.626 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.936732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.936732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461213 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -144.062 Base-Backbone interact. energy: 1.605 local terms energy: -138.565823 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -512.140795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390573 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -143.708 Base-Backbone interact. energy: 0.308 local terms energy: -130.176743 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 2.250 (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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -488.738592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961567 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -133.742 Base-Backbone interact. energy: 0.745 local terms energy: -128.174962 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -521.251966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269168 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.977 local terms energy: -147.111191 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -466.389372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.238868 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -123.509 Base-Backbone interact. energy: -0.454 local terms energy: -113.949934 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -428.323206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.323206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.851517 (E_RNA) where: Base-Base interactions energy: -323.337 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.480 local terms energy: -113.037647 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921898 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.239 local terms energy: -163.683417 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.415709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608706 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.001 local terms energy: -158.107545 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -50.339 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: 80 Temperature: 1.000000 Total energy: -568.918727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141742 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.370 local terms energy: -153.006496 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.109 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -558.576336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086368 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.229 local terms energy: -156.561336 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -538.960162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623240 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.266 local terms energy: -139.437730 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -500.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539667 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.004 local terms energy: -134.630124 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -493.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031760 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -130.655 Base-Backbone interact. energy: 1.724 local terms energy: -137.309288 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -495.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698366 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -141.837 Base-Backbone interact. energy: -1.068 local terms energy: -131.816244 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 4.756 (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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -443.108456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.472250 (E_RNA) where: Base-Base interactions energy: -329.134 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.269 local terms energy: -120.069142 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -408.539131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.753636 (E_RNA) where: Base-Base interactions energy: -293.929 where: short stacking energy: -115.624 Base-Backbone interact. energy: 0.057 local terms energy: -125.882183 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.727968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826884 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.007 local terms energy: -169.543399 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.146 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: 81 Temperature: 0.950000 Total energy: -575.547550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087930 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.597 local terms energy: -156.383735 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.957142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017434 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.004 local terms energy: -158.264298 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -542.998351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.512196 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.130 local terms energy: -153.781212 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -546.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260197 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.314 local terms energy: -140.531737 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.533 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -506.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216832 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -137.212 Base-Backbone interact. energy: -1.439 local terms energy: -124.943462 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -482.314333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.314333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.598340 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.026 local terms energy: -116.803065 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -502.701883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654841 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.538 local terms energy: -129.052989 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -433.282732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.675328 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.481 local terms energy: -118.410213 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -419.413103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.413103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.423658 (E_RNA) where: Base-Base interactions energy: -302.277 where: short stacking energy: -108.263 Base-Backbone interact. energy: 1.600 local terms energy: -123.746725 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.815 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -601.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497463 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.123 local terms energy: -166.267772 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.388 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -575.443119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702543 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -157.545 Base-Backbone interact. energy: -1.419 local terms energy: -153.971647 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.353 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -589.990362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254629 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.076 local terms energy: -165.293259 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.413 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -551.237665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.661533 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -155.601 Base-Backbone interact. energy: 0.002 local terms energy: -146.898292 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 1.424 (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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -520.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596729 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -145.722 Base-Backbone interact. energy: 1.543 local terms energy: -138.551312 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -543.314711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242828 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -152.384 Base-Backbone interact. energy: 0.942 local terms energy: -148.437425 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -502.998404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.998404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822285 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.928 local terms energy: -127.840507 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.283530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415895 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -135.383 Base-Backbone interact. energy: 0.560 local terms energy: -135.985903 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.132 (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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -398.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.134838 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.862 local terms energy: -107.641261 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 7.490 (S_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: 82 Temperature: 1.350000 Total energy: -440.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.908986 (E_RNA) where: Base-Base interactions energy: -326.930 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.435 local terms energy: -122.544634 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.801021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822810 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.003 local terms energy: -168.674028 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.202200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443378 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.312 local terms energy: -162.135400 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -565.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080192 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -152.096 Base-Backbone interact. energy: -1.736 local terms energy: -156.458585 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -554.936415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419920 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.866 local terms energy: -150.061391 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882286 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -144.517 Base-Backbone interact. energy: 4.453 local terms energy: -131.869711 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.988 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -507.696083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.293136 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.415 local terms energy: -135.015028 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 8.597 (S_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: 83 Temperature: 1.200000 Total energy: -519.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.599645 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -146.215 Base-Backbone interact. energy: -1.351 local terms energy: -130.099924 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -39.714 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -479.252280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266891 (E_RNA) where: Base-Base interactions energy: -356.552 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.148 local terms energy: -130.567055 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -418.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.272000 (E_RNA) where: Base-Base interactions energy: -305.424 where: short stacking energy: -123.196 Base-Backbone interact. energy: 1.366 local terms energy: -123.214186 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 8.797 (S_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: 83 Temperature: 1.350000 Total energy: -442.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960723 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -131.545 Base-Backbone interact. energy: -1.233 local terms energy: -135.584247 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -590.045938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444512 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.042 local terms energy: -158.734166 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.915660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186357 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.000 local terms energy: -160.945054 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -566.925762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978195 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -155.479 Base-Backbone interact. energy: 0.489 local terms energy: -147.577890 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -547.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384692 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.838 local terms energy: -142.845541 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.351 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -518.587980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.116529 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.838 local terms energy: -133.640212 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -528.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296384 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -149.783 Base-Backbone interact. energy: 1.551 local terms energy: -132.983029 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -531.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090861 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.484 local terms energy: -137.802791 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.994 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -475.557810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.557810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.298876 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -141.948 Base-Backbone interact. energy: -1.000 local terms energy: -115.899298 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -448.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742339 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.758 local terms energy: -117.219820 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -404.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.255052 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -106.155 Base-Backbone interact. energy: 1.458 local terms energy: -113.479181 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. 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: -595.662102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841937 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.125 local terms energy: -164.806005 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.972 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.284044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543690 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.756730 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -47.055 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -581.617007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.793036 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.562 local terms energy: -153.696742 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -46.641 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: 85 Temperature: 1.050000 Total energy: -546.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.595031 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -146.810 Base-Backbone interact. energy: 1.960 local terms energy: -150.799492 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -38.306 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -525.625019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.023540 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.392 local terms energy: -145.185178 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.960 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -530.963496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.839036 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -144.759 Base-Backbone interact. energy: -1.128 local terms energy: -146.621099 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642168 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -146.143 Base-Backbone interact. energy: 0.132 local terms energy: -131.994585 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -41.912 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -488.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442398 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.072 local terms energy: -114.552053 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -450.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129887 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.997 local terms energy: -132.644584 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -410.773547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.773547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637445 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -109.730 Base-Backbone interact. energy: 0.094 local terms energy: -112.862093 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 6.864 (S_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: 86 Temperature: 0.900000 Total energy: -601.314530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726201 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.000 local terms energy: -170.788071 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.389 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -588.445753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595128 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -160.339753 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.612 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -568.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974787 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.286 local terms energy: -157.746962 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.071 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.614595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858635 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.328 local terms energy: -146.565598 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -39.979 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -532.969372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.969372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.662356 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.073 local terms energy: -145.332958 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -41.591 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -518.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417439 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.816 local terms energy: -139.405554 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. 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: -493.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.212530 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -136.131 Base-Backbone interact. energy: 0.056 local terms energy: -138.181124 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -505.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334215 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -137.699 Base-Backbone interact. energy: 1.607 local terms energy: -134.564175 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.098 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -446.169040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.169040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368343 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.563 local terms energy: -133.420980 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -436.478815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.478815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588425 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -116.283 Base-Backbone interact. energy: 1.651 local terms energy: -119.954145 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -601.228100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259468 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.007 local terms energy: -160.308037 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -592.134305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274968 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.042 local terms energy: -159.948473 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.117 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -575.552339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829505 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.273 local terms energy: -162.797069 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -45.251 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -543.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259495 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -144.231 Base-Backbone interact. energy: 0.135 local terms energy: -136.539345 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.457 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: 87 Temperature: 1.100000 Total energy: -534.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873333 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -147.440 Base-Backbone interact. energy: -1.172 local terms energy: -139.591898 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -517.669682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629131 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.229 local terms energy: -134.264151 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 2.959 (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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -500.514167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.514167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.656113 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -142.293 Base-Backbone interact. energy: -1.575 local terms energy: -121.083862 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -527.892938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.892938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.188522 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.259 local terms energy: -130.357502 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -39.055 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -438.144289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.144289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.798568 (E_RNA) where: Base-Base interactions energy: -329.218 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.684 local terms energy: -121.897213 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -415.190607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.190607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.898372 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -117.246 Base-Backbone interact. energy: 3.858 local terms energy: -106.798857 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.108613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495282 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.001 local terms energy: -169.354110 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.288 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434412 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.163 local terms energy: -162.789043 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.892 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -547.440014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647416 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.219 local terms energy: -157.256958 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -555.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171934 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.614 Base-Backbone interact. energy: -1.239 local terms energy: -140.941027 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -45.350 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -515.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.949450 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.001 local terms energy: -139.453004 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -521.526238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145907 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -145.851 Base-Backbone interact. energy: 1.159 local terms energy: -138.010228 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -38.483 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -517.384263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.384263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693959 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -144.225 Base-Backbone interact. energy: 2.001 local terms energy: -122.641104 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -491.288442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.288442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804272 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -139.383 Base-Backbone interact. energy: -1.061 local terms energy: -118.064294 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -449.546532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.546532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207047 (E_RNA) where: Base-Base interactions energy: -329.890 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.222 local terms energy: -129.088000 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 8.661 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -421.045686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.045686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.368745 (E_RNA) where: Base-Base interactions energy: -313.937 where: short stacking energy: -118.327 Base-Backbone interact. energy: 5.538 local terms energy: -118.006686 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501558 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.000 local terms energy: -166.763641 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.419980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939838 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.043 local terms energy: -159.300909 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.096 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -551.394456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434694 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -155.467 Base-Backbone interact. energy: 0.046 local terms energy: -138.278310 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -554.631978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797456 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.763 local terms energy: -147.890980 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -41.597 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -526.722446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.358691 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.030 local terms energy: -130.958617 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.558 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: 89 Temperature: 1.150000 Total energy: -533.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025427 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.778 local terms energy: -139.956285 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.572 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -509.759219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648667 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.544 local terms energy: -131.140377 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -462.616506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.616506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.794613 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.517 local terms energy: -131.599492 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -478.274945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.950097 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -133.615 Base-Backbone interact. energy: 2.182 local terms energy: -131.011030 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -430.704397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.704397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.856730 (E_RNA) where: Base-Base interactions energy: -315.378 where: short stacking energy: -114.432 Base-Backbone interact. energy: 4.820 local terms energy: -124.298950 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.502379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881005 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.211 local terms energy: -172.422417 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.203503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527183 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.003 local terms energy: -167.065789 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.884 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -565.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375700 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -154.041 Base-Backbone interact. energy: -1.169 local terms energy: -150.540678 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -545.238559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710549 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.957 local terms energy: -137.851146 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995035 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -147.332 Base-Backbone interact. energy: 0.764 local terms energy: -146.130916 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -513.728889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850749 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.398 local terms energy: -137.571433 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.421 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -457.378687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.827184 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.340 local terms energy: -123.034345 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 6.448 (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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -496.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890139 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.441 local terms energy: -133.385204 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -490.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.175270 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.068 local terms energy: -129.773348 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -410.281925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.281925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.644522 (E_RNA) where: Base-Base interactions energy: -306.952 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.032 local terms energy: -109.659981 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -601.672437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834968 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -166.760271 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -52.877 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -575.700092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872942 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.409 local terms energy: -153.948771 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -590.879556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063232 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.485419 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -533.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624255 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -141.407 Base-Backbone interact. energy: 1.149 local terms energy: -139.533434 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -39.952 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -527.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047576 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -143.499 Base-Backbone interact. energy: 1.265 local terms energy: -134.240315 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -42.769 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -491.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.671268 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -139.066 Base-Backbone interact. energy: 0.804 local terms energy: -138.752021 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -470.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.913529 (E_RNA) where: Base-Base interactions energy: -341.871 where: short stacking energy: -129.045 Base-Backbone interact. energy: -1.511 local terms energy: -133.531590 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 6.493 (S_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: 91 Temperature: 1.250000 Total energy: -522.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300503 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.229 local terms energy: -136.875107 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -472.944958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.727307 (E_RNA) where: Base-Base interactions energy: -348.251 where: short stacking energy: -126.732 Base-Backbone interact. energy: -1.404 local terms energy: -129.379052 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -460.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.530121 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -129.688 Base-Backbone interact. energy: 2.873 local terms energy: -115.269267 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -576.493938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580884 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.661 local terms energy: -155.533415 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493424 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.000 local terms energy: -165.853869 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060457 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.576 local terms energy: -155.973488 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.470 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: 92 Temperature: 1.050000 Total energy: -536.705422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855806 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.153 local terms energy: -151.482352 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -38.760 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -534.897933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.932960 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -145.775 Base-Backbone interact. energy: 2.516 local terms energy: -145.327456 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -40.070 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -506.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286097 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.889 local terms energy: -133.658767 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -516.410623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831490 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -142.544 Base-Backbone interact. energy: 0.006 local terms energy: -136.654685 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.795 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -469.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.863304 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -125.361 Base-Backbone interact. energy: -1.074 local terms energy: -124.598645 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 6.241 (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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -447.703830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.703830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132522 (E_RNA) where: Base-Base interactions energy: -320.683 where: short stacking energy: -119.310 Base-Backbone interact. energy: 0.019 local terms energy: -132.468410 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -452.533362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.533362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.876221 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -123.398 Base-Backbone interact. energy: 0.946 local terms energy: -121.837719 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -578.525103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986938 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -159.468 Base-Backbone interact. energy: -1.699 local terms energy: -153.280046 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.535155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739086 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.041 local terms energy: -156.020925 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -588.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004241 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.041 local terms energy: -151.223792 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -542.500678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045249 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -141.086 Base-Backbone interact. energy: 1.186 local terms energy: -153.047122 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -41.586 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -526.889968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169251 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -140.274 Base-Backbone interact. energy: 2.310 local terms energy: -142.916690 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.513 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -524.766307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.914039 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.246 local terms energy: -136.723716 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -495.263983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.611532 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -136.355 Base-Backbone interact. energy: 2.033 local terms energy: -138.065909 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 2.348 (S_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: 93 Temperature: 1.250000 Total energy: -473.313184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394877 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -130.611 Base-Backbone interact. energy: 0.183 local terms energy: -126.485836 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -458.490054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138845 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -129.777 Base-Backbone interact. energy: -1.396 local terms energy: -129.832691 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -447.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146666 (E_RNA) where: Base-Base interactions energy: -341.920 where: short stacking energy: -129.365 Base-Backbone interact. energy: 1.138 local terms energy: -115.365352 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -606.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767189 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.122 local terms energy: -167.322901 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.816 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -579.282686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599637 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.309 local terms energy: -158.135533 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -585.811118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207487 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.239 local terms energy: -164.912631 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.815 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: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -541.001026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782361 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -149.066 Base-Backbone interact. energy: 2.244 local terms energy: -147.847599 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -525.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803038 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.146 local terms energy: -138.713882 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -527.852068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065717 (E_RNA) where: Base-Base interactions energy: -386.384 where: short stacking energy: -143.925 Base-Backbone interact. energy: 0.706 local terms energy: -143.387640 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.214 (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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -504.554679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.337997 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -136.261 Base-Backbone interact. energy: 0.961 local terms energy: -126.932715 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -475.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.813398 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.869 local terms energy: -123.504027 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 3.488 (S_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: 94 Temperature: 1.300000 Total energy: -442.056499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.454139 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -123.545 Base-Backbone interact. energy: -1.070 local terms energy: -121.210615 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 12.398 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -444.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.321907 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -117.978 Base-Backbone interact. energy: -1.746 local terms energy: -128.801011 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -598.972440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205844 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.000 local terms energy: -162.584005 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -607.017682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305180 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.005 local terms energy: -171.558991 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -570.571641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611674 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.383 local terms energy: -141.375859 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -542.175573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653249 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -145.771 Base-Backbone interact. energy: 0.780 local terms energy: -139.681102 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.817 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -544.675713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357522 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -144.753 Base-Backbone interact. energy: 0.441 local terms energy: -144.467655 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -508.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602995 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -142.027 Base-Backbone interact. energy: 0.558 local terms energy: -126.515289 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.415608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383469 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.198 local terms energy: -128.383570 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -40.508 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -457.288873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.288873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427649 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.391 local terms energy: -129.136869 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -443.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.507200 (E_RNA) where: Base-Base interactions energy: -329.077 where: short stacking energy: -122.030 Base-Backbone interact. energy: 2.355 local terms energy: -120.785269 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -435.424591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.424591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497376 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -127.905 Base-Backbone interact. energy: 0.187 local terms energy: -123.988570 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 12.073 (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: 96 Temperature: 0.900000 Total energy: -601.153061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729265 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.128 local terms energy: -160.253456 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.196 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.155167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234987 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.206135 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.906 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: 96 Temperature: 1.000000 Total energy: -565.508509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742088 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.314 local terms energy: -150.142815 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -543.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.632818 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.942 local terms energy: -141.947145 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.489 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -520.943221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927983 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -142.143 Base-Backbone interact. energy: 4.317 local terms energy: -137.087380 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.985 (S_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: 96 Temperature: 1.150000 Total energy: -526.688456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222566 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.338 local terms energy: -122.740383 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -470.384785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.581860 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -135.354 Base-Backbone interact. energy: 2.218 local terms energy: -130.976651 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -517.613746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.613746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532529 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -139.410 Base-Backbone interact. energy: 2.657 local terms energy: -140.524330 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.919 (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: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -450.563586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.563586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.774938 (E_RNA) where: Base-Base interactions energy: -335.150 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.474 local terms energy: -120.150784 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -432.910429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.910429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.791032 (E_RNA) where: Base-Base interactions energy: -316.258 where: short stacking energy: -118.587 Base-Backbone interact. energy: -1.162 local terms energy: -122.371089 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 6.881 (S_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: -601.658873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814970 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.001 local terms energy: -173.923960 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.379 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -577.752208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172059 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.124 local terms energy: -161.015624 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.420 (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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -585.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119404 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -154.662639 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -544.034857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342504 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.184 local terms energy: -142.535775 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.710 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -530.620575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131251 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.043 local terms energy: -136.192113 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -533.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.827988 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -146.608 Base-Backbone interact. energy: 2.373 local terms energy: -143.707979 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -39.487 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -459.944022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535769 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -132.730 Base-Backbone interact. energy: 1.326 local terms energy: -114.236587 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -37.375 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -490.185831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413681 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -131.908 Base-Backbone interact. energy: 1.505 local terms energy: -126.325513 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -444.083921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972835 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -112.353 Base-Backbone interact. energy: 0.867 local terms energy: -122.011684 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 3.889 (S_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: 97 Temperature: 1.350000 Total energy: -432.862510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.862510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.144972 (E_RNA) where: Base-Base interactions energy: -316.171 where: short stacking energy: -112.935 Base-Backbone interact. energy: 1.206 local terms energy: -127.601574 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -599.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454341 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.254244 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.485 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -570.777371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974120 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.037 local terms energy: -151.673744 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -43.723 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -549.461760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352506 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -150.865 Base-Backbone interact. energy: 0.535 local terms energy: -150.983972 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -42.662 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.747515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093595 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.148923 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.384 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -539.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147150 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.478 local terms energy: -134.552817 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -38.349 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: 98 Temperature: 1.150000 Total energy: -515.570059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.570059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.369045 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.964 local terms energy: -143.492724 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.799 (S_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: 98 Temperature: 1.200000 Total energy: -530.174898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397910 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -145.189 Base-Backbone interact. energy: 1.743 local terms energy: -133.456364 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -42.543 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -458.878847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.878847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.990488 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.477 local terms energy: -124.144777 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 4.112 (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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -455.723426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.723426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.020651 (E_RNA) where: Base-Base interactions energy: -333.975 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.109 local terms energy: -123.936221 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 2.297 (S_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: 98 Temperature: 1.350000 Total energy: -436.187047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.187047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.730935 (E_RNA) where: Base-Base interactions energy: -326.203 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.596 local terms energy: -118.931517 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.228586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420378 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.953917 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -558.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500081 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.084 local terms energy: -149.198924 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -43.877 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: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -566.288103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649263 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.146 local terms energy: -160.472218 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -545.861445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471769 (E_RNA) where: Base-Base interactions energy: -402.741 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.850 local terms energy: -142.879971 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -38.799 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -569.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959672 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.211 local terms energy: -150.099825 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.927 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: 99 Temperature: 1.150000 Total energy: -529.043764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.043764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315104 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -138.578 Base-Backbone interact. energy: 3.128 local terms energy: -142.267787 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.271 (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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.768143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808368 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -137.527 Base-Backbone interact. energy: 1.069 local terms energy: -131.455607 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -453.653521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.928214 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.191 local terms energy: -123.318813 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -451.861697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.861697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488210 (E_RNA) where: Base-Base interactions energy: -337.856 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.296 local terms energy: -115.335802 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -429.796024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.796024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.532433 (E_RNA) where: Base-Base interactions energy: -320.311 where: short stacking energy: -121.656 Base-Backbone interact. energy: 1.852 local terms energy: -121.097863 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -605.412851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580501 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.238 local terms energy: -166.138581 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -550.575066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237653 (E_RNA) where: Base-Base interactions energy: -404.306 where: short stacking energy: -152.219 Base-Backbone interact. energy: 0.071 local terms energy: -147.002330 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -557.110359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315845 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -149.652 Base-Backbone interact. energy: -1.258 local terms energy: -149.026665 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -44.259 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.691270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832059 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -141.593 Base-Backbone interact. energy: 0.221 local terms energy: -144.234814 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 1.141 (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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -538.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948808 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -149.586 Base-Backbone interact. energy: 0.119 local terms energy: -134.321267 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.284 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -561.219758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655638 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.186 local terms energy: -143.898123 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -467.134112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042445 (E_RNA) where: Base-Base interactions energy: -335.399 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.027 local terms energy: -135.615646 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -492.020430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.443880 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.698 local terms energy: -127.272273 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -455.802781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106347 (E_RNA) where: Base-Base interactions energy: -332.762 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.420 local terms energy: -127.924735 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 5.304 (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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -438.205595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.954185 (E_RNA) where: Base-Base interactions energy: -335.601 where: short stacking energy: -135.421 Base-Backbone interact. energy: 0.863 local terms energy: -115.984500 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831288 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.000 local terms energy: -166.434182 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.031 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -561.713548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179520 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.118 local terms energy: -152.245517 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.854 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -567.053624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.053624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225069 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.794 local terms energy: -153.488422 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -540.478834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671757 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -148.450 Base-Backbone interact. energy: 1.394 local terms energy: -144.392351 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.193 (S_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: 101 Temperature: 1.100000 Total energy: -527.937698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288745 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -138.489 Base-Backbone interact. energy: 0.349 local terms energy: -147.076979 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -570.702383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770370 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.001 local terms energy: -152.582975 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -479.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445090 (E_RNA) where: Base-Base interactions energy: -359.674 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.037 local terms energy: -124.733689 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 4.944 (S_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: 101 Temperature: 1.250000 Total energy: -468.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643732 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.557 local terms energy: -131.091682 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 8.335 (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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -489.507022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.507022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.029994 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.839 local terms energy: -138.358152 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 3.523 (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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -422.562809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.562809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.866812 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.239 local terms energy: -115.678794 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 12.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -597.464175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810578 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.631 local terms energy: -165.795047 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.702 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -559.105981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481467 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -147.247 Base-Backbone interact. energy: 1.772 local terms energy: -157.069137 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -41.279 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -557.684793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182744 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.349 local terms energy: -152.385389 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.981 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -538.667669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036206 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -143.438 Base-Backbone interact. energy: -1.805 local terms energy: -144.175562 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -43.192 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -579.853675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265080 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.239665 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -514.167648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782992 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -139.833 Base-Backbone interact. energy: 3.226 local terms energy: -132.664798 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -475.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853848 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.057 local terms energy: -128.658169 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 5.243 (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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -501.759230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497571 (E_RNA) where: Base-Base interactions energy: -372.714 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.391 local terms energy: -129.393536 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -34.768 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -489.890948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028548 (E_RNA) where: Base-Base interactions energy: -356.123 where: short stacking energy: -128.223 Base-Backbone interact. energy: -0.273 local terms energy: -136.632364 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -417.990450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.350605 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -127.887 Base-Backbone interact. energy: 0.640 local terms energy: -106.708493 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -599.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973477 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.000 local terms energy: -168.652133 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -572.521328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660948 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.867 local terms energy: -153.659345 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -44.716 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -545.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645687 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.411 local terms energy: -147.708458 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.737674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083137 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.002 local terms energy: -159.791285 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.834 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -539.674966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133365 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.488 local terms energy: -146.944884 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -519.033351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.033351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585600 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -147.492 Base-Backbone interact. energy: 2.966 local terms energy: -128.528685 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -481.947563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027830 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.706 local terms energy: -129.467940 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -489.560742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.560742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.072619 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -138.933 Base-Backbone interact. energy: 0.802 local terms energy: -112.814672 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.512 (S_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: 103 Temperature: 1.300000 Total energy: -499.781063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.781063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286749 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.183 local terms energy: -134.050521 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -414.555547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.555547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.874609 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.962 local terms energy: -121.884474 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -599.083452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385231 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -166.311822 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -567.891583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064558 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.273 local terms energy: -151.741803 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -584.511973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639652 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -152.695170 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.351 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -554.076151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385050 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -149.436 Base-Backbone interact. energy: -1.046 local terms energy: -143.981936 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -40.208 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -514.917329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.917329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152640 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -138.349 Base-Backbone interact. energy: -1.096 local terms energy: -132.916503 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -521.448944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338675 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -145.422 Base-Backbone interact. energy: -1.342 local terms energy: -130.806513 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -509.067107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480393 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -140.521 Base-Backbone interact. energy: 2.403 local terms energy: -131.314077 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.289 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -480.195147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.707298 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -129.546 Base-Backbone interact. energy: -1.381 local terms energy: -129.397889 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -472.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853819 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -126.614 Base-Backbone interact. energy: 0.967 local terms energy: -126.500633 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 4.608 (S_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: 104 Temperature: 1.350000 Total energy: -399.266146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.038924 (E_RNA) where: Base-Base interactions energy: -307.799 where: short stacking energy: -118.779 Base-Backbone interact. energy: -1.288 local terms energy: -98.950987 where: bonds (distance) C4'-P energy: -6.171 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 8.773 (S_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: 105 Temperature: 0.900000 Total energy: -599.604456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190489 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.633011 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -597.295598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765184 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.002 local terms energy: -162.581028 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.282 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -560.897917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125200 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.605 local terms energy: -149.643397 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.088 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -546.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326805 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.722 local terms energy: -143.820321 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.552 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.213694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915890 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -147.803 Base-Backbone interact. energy: 1.590 local terms energy: -148.071076 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -41.172 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.994334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041354 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.298 local terms energy: -141.325534 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.263 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -510.846065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520456 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -136.446 Base-Backbone interact. energy: -0.139 local terms energy: -142.343958 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -38.091 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -477.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038810 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.685 local terms energy: -127.232562 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -473.794966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481740 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -130.004 Base-Backbone interact. energy: 1.903 local terms energy: -133.719197 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 6.687 (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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -396.979058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.855975 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -109.364 Base-Backbone interact. energy: -1.063 local terms energy: -134.595885 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 7.877 (S_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: 106 Temperature: 0.900000 Total energy: -607.606056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.606056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176353 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -167.869275 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.528 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -601.322802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635642 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.000 local terms energy: -169.339297 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -557.029862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494726 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.183 local terms energy: -151.920312 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -561.113761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314245 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -147.248 Base-Backbone interact. energy: -1.783 local terms energy: -154.217474 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -521.226609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861134 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -143.144 Base-Backbone interact. energy: 2.405 local terms energy: -137.443477 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -41.146 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -505.316520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.298372 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.087 local terms energy: -124.029511 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -525.572169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498723 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -145.431 Base-Backbone interact. energy: 0.190 local terms energy: -136.181808 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.069 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -478.226845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.290958 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -133.743 Base-Backbone interact. energy: 0.422 local terms energy: -115.713757 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -474.904211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474839 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.193 local terms energy: -114.583011 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -408.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.202950 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.183 local terms energy: -110.005952 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -595.984928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280467 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -160.708586 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.262243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437528 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.239 local terms energy: -157.998320 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.412 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: 107 Temperature: 1.000000 Total energy: -555.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247373 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.493 local terms energy: -149.007981 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -543.388610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757235 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.036 local terms energy: -143.599244 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.731 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -540.494106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.494106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128667 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -148.761 Base-Backbone interact. energy: 1.521 local terms energy: -141.297188 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -41.955 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -534.548472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.548472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223966 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.224 local terms energy: -137.975851 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -40.447 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -501.027451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.669930 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -136.612 Base-Backbone interact. energy: 0.169 local terms energy: -133.844270 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.642 (S_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: 107 Temperature: 1.250000 Total energy: -484.231714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.185735 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.450 local terms energy: -131.174546 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -461.496956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.276635 (E_RNA) where: Base-Base interactions energy: -340.797 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.325 local terms energy: -127.154028 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 6.780 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -408.141703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.141703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.222354 (E_RNA) where: Base-Base interactions energy: -311.833 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.626 local terms energy: -102.762433 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -596.785950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168534 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.042 local terms energy: -164.570830 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.625 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -599.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268737 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.123 local terms energy: -161.548820 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -553.182615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494579 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -153.003 Base-Backbone interact. energy: 0.486 local terms energy: -142.824777 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -533.962391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.962391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759812 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -146.704 Base-Backbone interact. energy: 0.295 local terms energy: -149.412070 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 1.797 (S_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: 108 Temperature: 1.100000 Total energy: -535.109055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.109055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485358 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -147.305 Base-Backbone interact. energy: 1.494 local terms energy: -136.107548 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -37.919 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: 108 Temperature: 1.150000 Total energy: -527.981344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539397 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -149.052 Base-Backbone interact. energy: 1.280 local terms energy: -134.981755 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -492.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159355 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -137.448 Base-Backbone interact. energy: 0.302 local terms energy: -126.361582 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -486.113963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.113963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264727 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.245 local terms energy: -127.012927 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -478.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657028 (E_RNA) where: Base-Base interactions energy: -358.845 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.143 local terms energy: -120.668469 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 1.445 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -413.618055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.618055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.603227 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.142 local terms energy: -107.397858 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -7.278 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 5.985 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -605.711318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830641 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.003 local terms energy: -161.346153 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.652 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: 109 Temperature: 0.950000 Total energy: -596.911078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523353 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.000 local terms energy: -163.948325 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -569.327228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777291 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -151.745 Base-Backbone interact. energy: -1.075 local terms energy: -154.028441 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -532.828553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.828553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459108 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -142.698 Base-Backbone interact. energy: 3.050 local terms energy: -142.630252 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -544.863434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762987 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.504 local terms energy: -144.591132 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.900 (S_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: 109 Temperature: 1.150000 Total energy: -493.091380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.091380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351192 (E_RNA) where: Base-Base interactions energy: -357.659 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.867 local terms energy: -136.825617 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -533.963323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354330 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.550 local terms energy: -132.404906 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -491.991643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.514643 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -136.805 Base-Backbone interact. energy: 1.106 local terms energy: -133.552029 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -495.376360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292882 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.075 local terms energy: -135.965881 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.917 (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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -431.499027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.499027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.610616 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.091 local terms energy: -114.775686 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.734133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854715 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.293 local terms energy: -170.311240 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -53.421 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: 110 Temperature: 0.950000 Total energy: -598.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386383 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -166.803995 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.138 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -570.870166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017605 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.606 local terms energy: -155.254421 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -532.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348548 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.802 local terms energy: -136.997886 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.452 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -538.333808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.333808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351392 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -143.913 Base-Backbone interact. energy: 0.613 local terms energy: -144.046363 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -507.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411903 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.323 local terms energy: -131.132064 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -34.882 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: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.670670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.670670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578602 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -141.655 Base-Backbone interact. energy: 4.111 local terms energy: -144.327390 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.670581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.503565 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.738 local terms energy: -133.032119 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -495.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797317 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.828 local terms energy: -129.810610 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 3.005 (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: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -439.393927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.393927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905131 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -111.745 Base-Backbone interact. energy: 3.357 local terms energy: -131.252222 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -597.614324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.614324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829893 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.000 local terms energy: -168.630897 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.244 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -593.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183746 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -164.175612 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -561.798688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107105 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -153.308 Base-Backbone interact. energy: -1.191 local terms energy: -148.159366 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -43.313 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -536.736955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.158305 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.677 local terms energy: -142.499696 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.352 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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -527.772142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986378 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -140.311 Base-Backbone interact. energy: 0.427 local terms energy: -145.352303 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.214 (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: 111 Temperature: 1.150000 Total energy: -498.983229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.983229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716879 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -136.586 Base-Backbone interact. energy: -1.058 local terms energy: -121.368080 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -37.254 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -512.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458276 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -142.933 Base-Backbone interact. energy: 1.754 local terms energy: -132.403335 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.486 (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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -488.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257858 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.803 local terms energy: -124.966583 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 2.595 (S_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: -509.059099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587453 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.262 local terms energy: -139.901967 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -447.637060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.637060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680085 (E_RNA) where: Base-Base interactions energy: -340.338 where: short stacking energy: -122.279 Base-Backbone interact. energy: 1.786 local terms energy: -113.128146 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -601.236534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467445 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.392518 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.959 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: 112 Temperature: 0.950000 Total energy: -595.437004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752910 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -167.578519 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -48.524 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -562.606706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725674 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.627 local terms energy: -147.842548 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -547.867058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253732 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -150.630 Base-Backbone interact. energy: -1.088 local terms energy: -134.112269 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.113 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -520.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200895 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.777 local terms energy: -139.804037 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -501.700490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.700490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.062352 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -141.050 Base-Backbone interact. energy: 1.204 local terms energy: -139.725279 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.288690 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -136.204 Base-Backbone interact. energy: 0.960 local terms energy: -139.613090 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -497.317737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.317737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.572770 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -139.910 Base-Backbone interact. energy: 0.324 local terms energy: -127.277095 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -509.212464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124907 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.377 local terms energy: -123.016359 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -462.756379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.874468 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.081 local terms energy: -119.690793 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -33.971 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -596.382702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648806 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.123 local terms energy: -160.201369 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.618 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -591.887028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111916 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.001 local terms energy: -150.236279 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.010 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -563.376164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.522280 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.490 local terms energy: -146.885716 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -525.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.543894 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -148.257 Base-Backbone interact. energy: 2.264 local terms energy: -139.421353 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -544.129847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527365 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -147.295 Base-Backbone interact. energy: 0.006 local terms energy: -142.510076 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.171 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -497.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.831236 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -140.987 Base-Backbone interact. energy: 0.245 local terms energy: -125.523047 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -519.555379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.555379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.732926 (E_RNA) where: Base-Base interactions energy: -385.601 where: short stacking energy: -142.573 Base-Backbone interact. energy: 0.425 local terms energy: -137.557052 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -512.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356652 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -138.914 Base-Backbone interact. energy: 0.654 local terms energy: -129.817294 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -504.578484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354922 (E_RNA) where: Base-Base interactions energy: -375.267 where: short stacking energy: -136.545 Base-Backbone interact. energy: -2.003 local terms energy: -129.084495 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -41.361 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -447.335274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.757720 (E_RNA) where: Base-Base interactions energy: -334.204 where: short stacking energy: -127.938 Base-Backbone interact. energy: 1.284 local terms energy: -118.837957 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072159 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.000 local terms energy: -162.801632 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -591.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192577 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.042 local terms energy: -166.608523 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.070 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -555.964874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436612 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -151.163 Base-Backbone interact. energy: -1.255 local terms energy: -152.035040 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -526.695484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.695484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234446 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.424 local terms energy: -154.396907 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.539 (S_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: 114 Temperature: 1.100000 Total energy: -511.999564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.999564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.047379 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -134.033 Base-Backbone interact. energy: 2.563 local terms energy: -137.517292 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -533.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025086 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.383 local terms energy: -137.989121 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -508.785337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748322 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.310 local terms energy: -128.361103 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -501.566708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.566708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264127 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -131.054 Base-Backbone interact. energy: 0.750 local terms energy: -129.077196 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.004463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.738047 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.028 local terms energy: -129.528424 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 5.734 (S_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: 114 Temperature: 1.350000 Total energy: -482.940230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.940230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.965924 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.424 local terms energy: -111.846730 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -37.137 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.961307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396597 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.001 local terms energy: -160.071984 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.406 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -564.221023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909668 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.581 local terms energy: -153.218440 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -46.008 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -582.499508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944468 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.217 local terms energy: -147.662103 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -514.448672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.997824 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -134.491 Base-Backbone interact. energy: -3.036 local terms energy: -148.787960 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 2.549 (S_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: 115 Temperature: 1.100000 Total energy: -507.495417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.495417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314279 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -136.406 Base-Backbone interact. energy: 0.785 local terms energy: -134.498375 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -35.552 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -514.096558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.096558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850533 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.754 local terms energy: -134.094705 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -511.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782987 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -135.951 Base-Backbone interact. energy: -0.923 local terms energy: -128.199966 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -37.315 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -509.534358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.534358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823245 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.034 local terms energy: -139.983288 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -463.154613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108368 (E_RNA) where: Base-Base interactions energy: -348.889 where: short stacking energy: -132.745 Base-Backbone interact. energy: 1.808 local terms energy: -120.027460 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 3.954 (S_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: 115 Temperature: 1.350000 Total energy: -484.860522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028678 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.343 local terms energy: -134.366685 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -573.029502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435589 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -153.961 Base-Backbone interact. energy: -1.305 local terms energy: -159.273946 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -601.542748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730282 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.000 local terms energy: -167.018720 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.581 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -594.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550599 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -167.749837 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -49.941 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -515.496488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401292 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -132.072 Base-Backbone interact. energy: 1.537 local terms energy: -142.123106 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -520.906788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.906788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798484 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.066 local terms energy: -138.109324 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.892 (S_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: 116 Temperature: 1.150000 Total energy: -509.440865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353897 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -138.372 Base-Backbone interact. energy: 4.792 local terms energy: -139.982269 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -515.828856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587928 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -147.071 Base-Backbone interact. energy: 2.272 local terms energy: -131.419082 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.759 (S_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: 116 Temperature: 1.250000 Total energy: -488.836366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.951802 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -129.572 Base-Backbone interact. energy: 0.163 local terms energy: -119.841340 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -487.841318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.023614 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.059 local terms energy: -134.178474 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 5.182 (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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -470.010195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.131457 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.955 local terms energy: -111.198365 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -583.814172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825735 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.895 local terms energy: -161.855983 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.539961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671163 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.000 local terms energy: -165.001749 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -590.686217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186855 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.444 local terms energy: -159.986349 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -530.007958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.007958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878541 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -143.185 Base-Backbone interact. energy: 0.630 local terms energy: -141.395416 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.176 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -513.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.059217 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.262 local terms energy: -133.422396 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.869 (S_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: 117 Temperature: 1.150000 Total energy: -515.919590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.919590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166961 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.089 local terms energy: -144.767706 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -514.372410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.372410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580098 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.148 local terms energy: -146.867612 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -490.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765242 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.720 local terms energy: -133.634655 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 2.581 (S_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: 117 Temperature: 1.300000 Total energy: -500.622385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.622385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248758 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -140.407 Base-Backbone interact. energy: 0.355 local terms energy: -129.454087 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.069 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -446.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.698585 (E_RNA) where: Base-Base interactions energy: -333.325 where: short stacking energy: -132.317 Base-Backbone interact. energy: 2.608 local terms energy: -118.981717 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -569.350149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467729 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.631 local terms energy: -154.987591 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996143 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.004 local terms energy: -158.921889 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -587.156185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253127 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.046 local terms energy: -168.844982 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -544.105629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769569 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.102 local terms energy: -152.130656 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -38.724 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -513.601452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119553 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.289 local terms energy: -137.584707 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 1.518 (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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -500.795951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.467216 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -137.210 Base-Backbone interact. energy: 1.006 local terms energy: -136.017287 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -513.220604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.534323 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.093 local terms energy: -136.900360 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -482.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365106 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.112 local terms energy: -124.600972 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -506.033218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.033218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927124 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.436 local terms energy: -127.861016 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -37.600 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -484.603580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.603580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.725081 (E_RNA) where: Base-Base interactions energy: -365.923 where: short stacking energy: -134.751 Base-Backbone interact. energy: 1.464 local terms energy: -125.266052 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 5.122 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.475939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947659 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.649 local terms energy: -157.250258 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -45.556 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -599.456699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.617887 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.006 local terms energy: -169.336636 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -584.390748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566375 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.091629 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.165 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800585 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -149.025 Base-Backbone interact. energy: 1.523 local terms energy: -152.893953 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -518.557317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.052731 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -143.390 Base-Backbone interact. energy: 0.730 local terms energy: -129.012309 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -36.071 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -531.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079604 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.766 local terms energy: -135.227533 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -42.562 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -501.628089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.628089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788881 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -130.241 Base-Backbone interact. energy: 2.292 local terms energy: -143.752928 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -516.894783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.090486 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.114 local terms energy: -135.571624 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -38.144 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -466.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.515523 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -127.750 Base-Backbone interact. energy: 1.291 local terms energy: -126.093073 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -484.217008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.762371 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.391 local terms energy: -126.694227 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 2.545 (S_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: -582.118412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.118412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415335 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.868 local terms energy: -155.572554 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.225 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -594.027213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143391 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.280 local terms energy: -162.362964 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -546.019300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996787 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.510 local terms energy: -154.888361 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -39.190 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.450924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542547 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.003 local terms energy: -155.704851 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.820 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -522.574432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625353 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.110 local terms energy: -131.371190 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -534.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.386994 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.684 local terms energy: -137.468986 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -518.722965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323966 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -143.537 Base-Backbone interact. energy: 0.827 local terms energy: -129.891067 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.819 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -491.688697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812403 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.035 local terms energy: -127.507153 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -493.258089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.258089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065426 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.473 local terms energy: -122.527709 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 1.807 (S_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: 120 Temperature: 1.350000 Total energy: -453.318451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.178319 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -125.190 Base-Backbone interact. energy: 1.138 local terms energy: -112.260923 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -575.842506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434626 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.204 local terms energy: -162.429675 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -45.906 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -591.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443080 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.046 local terms energy: -160.890003 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -557.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411085 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -147.547 Base-Backbone interact. energy: 0.048 local terms energy: -149.908651 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.777 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -530.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718999 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.480 local terms energy: -137.671172 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.874 (S_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: 121 Temperature: 1.100000 Total energy: -574.696717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963132 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.006 local terms energy: -156.788632 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.058 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -530.762633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338722 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -150.780 Base-Backbone interact. energy: 1.723 local terms energy: -125.084267 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.608 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -516.268599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628545 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.203 local terms energy: -130.139930 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.585 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -489.730338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.730338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759678 (E_RNA) where: Base-Base interactions energy: -362.603 where: short stacking energy: -133.464 Base-Backbone interact. energy: 4.351 local terms energy: -135.507535 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -487.048962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013613 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -127.970 Base-Backbone interact. energy: 2.136 local terms energy: -131.056676 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.965 (S_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: 121 Temperature: 1.350000 Total energy: -472.650646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.402771 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.301 local terms energy: -125.282808 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563643 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.001 local terms energy: -167.627116 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -51.194 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -574.905874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097821 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -156.854 Base-Backbone interact. energy: -1.300 local terms energy: -151.364392 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -551.434224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.434224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083245 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.436 local terms energy: -147.451363 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -537.256457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984079 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -141.667 Base-Backbone interact. energy: 1.196 local terms energy: -141.002160 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.132 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -570.006433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.006433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228684 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -147.888567 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -532.407729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.829498 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.561 local terms energy: -137.345128 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -38.652 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: 122 Temperature: 1.200000 Total energy: -529.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593237 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -141.207 Base-Backbone interact. energy: 4.852 local terms energy: -146.575694 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -512.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258608 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -142.387 Base-Backbone interact. energy: 3.021 local terms energy: -137.873382 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -510.048338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.768284 (E_RNA) where: Base-Base interactions energy: -364.549 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.880 local terms energy: -145.339583 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.241 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -481.056427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.875953 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.236 local terms energy: -116.347311 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.820 (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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -601.468373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972935 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.003 local terms energy: -165.166540 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.055 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -572.041667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293118 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.158 local terms energy: -143.397201 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -541.023414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304446 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.279 local terms energy: -148.914699 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -573.586268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939540 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.157 local terms energy: -156.667393 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -49.215 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -522.877590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226060 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.050 local terms energy: -131.209163 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 2.348 (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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -528.643375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449385 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.048 local terms energy: -146.190774 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -41.574 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -511.312496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867105 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -132.408 Base-Backbone interact. energy: -1.434 local terms energy: -137.076727 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -493.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730716 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.340 local terms energy: -128.180110 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 3.438 (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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -490.856241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082543 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -129.946 Base-Backbone interact. energy: 0.345 local terms energy: -130.581993 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 4.226 (S_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: 123 Temperature: 1.350000 Total energy: -473.732449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.545457 (E_RNA) where: Base-Base interactions energy: -344.860 where: short stacking energy: -135.327 Base-Backbone interact. energy: 0.309 local terms energy: -133.994187 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.813 (S_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: 124 Temperature: 0.900000 Total energy: -601.652318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776370 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.006 local terms energy: -166.119208 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -577.270572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415886 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.568 local terms energy: -153.893269 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.920 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: 124 Temperature: 1.000000 Total energy: -589.993591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284348 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.004 local terms energy: -159.626165 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.696 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -528.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.746876 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -145.786 Base-Backbone interact. energy: 1.473 local terms energy: -134.623658 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -544.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601483 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -148.784 Base-Backbone interact. energy: 0.426 local terms energy: -146.720971 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.437 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -512.116472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505481 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -142.174 Base-Backbone interact. energy: 0.741 local terms energy: -134.945101 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 3.389 (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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -515.764987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.764987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245223 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -138.586 Base-Backbone interact. energy: 0.350 local terms energy: -135.946435 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -38.603 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -479.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664198 (E_RNA) where: Base-Base interactions energy: -353.977 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.988 local terms energy: -125.862495 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -501.543831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447394 (E_RNA) where: Base-Base interactions energy: -367.324 where: short stacking energy: -137.943 Base-Backbone interact. energy: 2.096 local terms energy: -137.220078 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -470.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.367916 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.693 local terms energy: -110.838343 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.284 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.602527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794603 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.000 local terms energy: -168.710027 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.181 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: 125 Temperature: 0.950000 Total energy: -597.439437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043294 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.697815 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.814 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: 125 Temperature: 1.000000 Total energy: -564.970846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225020 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.835 local terms energy: -144.791632 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -529.783485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872452 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -138.481 Base-Backbone interact. energy: 2.387 local terms energy: -149.018931 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -529.126737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390523 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.333 local terms energy: -123.104789 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.949169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.949169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349674 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -138.129 Base-Backbone interact. energy: 9.633 local terms energy: -142.863922 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.979691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.979691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863069 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -139.137 Base-Backbone interact. energy: 0.288 local terms energy: -133.057267 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -507.125879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.125879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335292 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -134.660 Base-Backbone interact. energy: 0.186 local terms energy: -135.957544 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -479.634354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.634354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.676843 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -128.239 Base-Backbone interact. energy: 1.068 local terms energy: -136.865132 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -444.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367198 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -132.365 Base-Backbone interact. energy: 2.623 local terms energy: -110.963943 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.375372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696466 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -174.113847 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -602.018635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547392 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.042 local terms energy: -172.234289 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -561.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097011 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.382 local terms energy: -150.309947 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -43.566 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -551.430476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523650 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -146.370 Base-Backbone interact. energy: 0.325 local terms energy: -150.490405 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -533.387471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089880 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.801 local terms energy: -142.060566 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -39.328 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -528.401895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.672798 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -139.090 Base-Backbone interact. energy: 1.228 local terms energy: -142.717884 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -37.138 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -527.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556025 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.275 local terms energy: -137.225771 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -486.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085423 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -136.647 Base-Backbone interact. energy: 0.068 local terms energy: -130.921014 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -494.515059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.886331 (E_RNA) where: Base-Base interactions energy: -365.059 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.332 local terms energy: -131.495623 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -465.245772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698354 (E_RNA) where: Base-Base interactions energy: -339.050 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.489 local terms energy: -130.159302 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.413885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829406 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.122 local terms energy: -164.255194 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.963 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -598.425621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673659 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.002 local terms energy: -173.546194 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.461691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511388 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.830 local terms energy: -142.627875 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.762142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428804 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -144.820 Base-Backbone interact. energy: 6.720 local terms energy: -142.724313 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -42.072 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -535.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277017 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -142.838 Base-Backbone interact. energy: 5.279 local terms energy: -143.830080 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -512.230413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809479 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.459 local terms energy: -136.053585 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -40.169 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -505.158734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.864261 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -141.520 Base-Backbone interact. energy: 8.071 local terms energy: -126.319739 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.341 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -490.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.784147 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.648 local terms energy: -131.941160 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -495.109698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410697 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -139.500 Base-Backbone interact. energy: 3.428 local terms energy: -133.644458 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -459.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673551 (E_RNA) where: Base-Base interactions energy: -345.689 where: short stacking energy: -130.391 Base-Backbone interact. energy: 3.787 local terms energy: -120.771659 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 2.972 (S_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: 128 Temperature: 0.900000 Total energy: -611.000123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.239889 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.578 local terms energy: -168.077210 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -52.604 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -597.754078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006142 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.005 local terms energy: -161.990192 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.071818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181376 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -145.217 Base-Backbone interact. energy: -1.127 local terms energy: -154.247630 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -44.244 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -538.003645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668730 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.156 local terms energy: -143.286245 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -41.677 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -534.157373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034743 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.477 local terms energy: -142.011605 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -519.967457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750158 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.884 local terms energy: -145.077639 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -525.256602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690670 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -137.909 Base-Backbone interact. energy: 2.928 local terms energy: -142.005789 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -475.760376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.040964 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.769 local terms energy: -117.405956 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -27.636 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.438823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.649648 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -135.075 Base-Backbone interact. energy: 1.322 local terms energy: -124.964450 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -478.137851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.347422 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -123.239 Base-Backbone interact. energy: 0.872 local terms energy: -133.118658 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.717769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897078 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.003 local terms energy: -168.284764 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.054 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -592.035844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244849 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.023 local terms energy: -152.586736 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -565.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341271 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.576 local terms energy: -156.466214 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.284 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -541.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404864 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -143.213 Base-Backbone interact. energy: -1.141 local terms energy: -146.460988 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.947 (S_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: 129 Temperature: 1.100000 Total energy: -534.371045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.976015 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.467 local terms energy: -139.858797 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.605 (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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -526.896900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854626 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.049 local terms energy: -134.434492 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -41.436 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -501.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.887372 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.220 local terms energy: -128.964835 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -39.026 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -471.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.331649 (E_RNA) where: Base-Base interactions energy: -348.828 where: short stacking energy: -124.182 Base-Backbone interact. energy: 3.970 local terms energy: -128.474003 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -487.245976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563706 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.375 local terms energy: -128.131287 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -487.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704739 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.433 local terms energy: -127.084928 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 4.698 (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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -602.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451315 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.003 local terms energy: -167.344282 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.430 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753889 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.322930 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -50.125 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -558.981382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790296 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.845 local terms energy: -140.317647 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -536.569146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082036 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.861 local terms energy: -152.547881 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -541.319334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566179 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -148.051 Base-Backbone interact. energy: 0.390 local terms energy: -148.917239 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -40.399 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -525.507805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.507805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209513 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.912 local terms energy: -132.225295 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.702 (S_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: 130 Temperature: 1.200000 Total energy: -509.488567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.488567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974319 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.036 local terms energy: -124.873367 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.280 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -470.765875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992765 (E_RNA) where: Base-Base interactions energy: -357.181 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.485 local terms energy: -116.326433 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -493.996469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467940 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -129.107 Base-Backbone interact. energy: -1.362 local terms energy: -127.277392 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.471 (S_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: 130 Temperature: 1.350000 Total energy: -460.773720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.606071 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -117.437 Base-Backbone interact. energy: -2.072 local terms energy: -113.027669 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.112931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628418 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.282 local terms energy: -158.379588 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.013 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.430575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081171 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.157 local terms energy: -155.774172 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -573.510834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681307 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -160.501 Base-Backbone interact. energy: -1.409 local terms energy: -152.112469 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -46.552 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -539.405938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.920197 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -152.456 Base-Backbone interact. energy: 0.801 local terms energy: -136.969506 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -539.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430006 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -141.755 Base-Backbone interact. energy: 0.193 local terms energy: -148.001119 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -518.279737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.279737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177974 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -143.313 Base-Backbone interact. energy: -1.021 local terms energy: -140.951264 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 5.898 (S_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: 131 Temperature: 1.200000 Total energy: -525.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.511788 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -140.405 Base-Backbone interact. energy: 0.463 local terms energy: -138.801865 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.508 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -507.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136109 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.354 local terms energy: -138.297555 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.613 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -483.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.120457 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -133.350 Base-Backbone interact. energy: -1.161 local terms energy: -122.001328 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 7.443 (S_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: 131 Temperature: 1.350000 Total energy: -471.161669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.161669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.103122 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -128.351 Base-Backbone interact. energy: -1.263 local terms energy: -127.388274 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.497629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713519 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.001 local terms energy: -162.666639 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.005 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -593.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201542 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.917028 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -565.312923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638051 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -153.095 Base-Backbone interact. energy: -1.549 local terms energy: -147.892102 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -45.282 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -540.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568541 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.592 local terms energy: -143.272383 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -538.850564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.839245 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.287 local terms energy: -142.237965 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -39.437 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -522.453146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.870156 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -142.011 Base-Backbone interact. energy: 1.298 local terms energy: -142.413210 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -527.804868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671623 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.565 local terms energy: -137.190703 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -521.195199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293977 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.283 local terms energy: -133.536388 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -505.467825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243128 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -138.038 Base-Backbone interact. energy: -1.009 local terms energy: -121.950656 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -462.424974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.424974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.317645 (E_RNA) where: Base-Base interactions energy: -341.279 where: short stacking energy: -126.489 Base-Backbone interact. energy: -1.194 local terms energy: -125.844479 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -589.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050974 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.000 local terms energy: -156.153927 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.393040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802419 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.560507 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.592 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -569.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344221 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.347 local terms energy: -148.432045 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.770 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: 133 Temperature: 1.050000 Total energy: -539.465796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549417 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -147.087 Base-Backbone interact. energy: 0.826 local terms energy: -144.431229 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.308 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -529.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150136 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.308 local terms energy: -139.314839 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -37.702 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -520.853215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383401 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.587 local terms energy: -119.766603 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -522.845948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307019 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -139.808 Base-Backbone interact. energy: 0.501 local terms energy: -139.685791 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.668 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: 133 Temperature: 1.250000 Total energy: -507.335975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599393 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.005 local terms energy: -134.395526 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -503.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220983 (E_RNA) where: Base-Base interactions energy: -371.021 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.310 local terms energy: -134.889702 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.935 (S_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: 133 Temperature: 1.350000 Total energy: -480.733285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.860485 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -133.785 Base-Backbone interact. energy: -1.251 local terms energy: -117.615293 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416310 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.000 local terms energy: -167.646720 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.691 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -588.904840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153775 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.291 local terms energy: -152.819074 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -51.290 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -567.316163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435607 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.946 local terms energy: -158.110461 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -46.580 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -538.406655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.010570 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.128 local terms energy: -133.911960 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -40.665 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: 134 Temperature: 1.100000 Total energy: -535.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001317 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -145.762 Base-Backbone interact. energy: 1.225 local terms energy: -145.765012 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.488 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -514.433130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.433130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243710 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.337 local terms energy: -136.605763 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -37.073 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -500.563580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.563580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925844 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -136.641 Base-Backbone interact. energy: 1.061 local terms energy: -126.010263 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -35.187 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -495.491946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.605347 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -139.425 Base-Backbone interact. energy: 0.876 local terms energy: -127.586914 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -41.640 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.564603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.564603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247567 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -126.540 Base-Backbone interact. energy: 1.552 local terms energy: -135.481100 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -472.485280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.949259 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.182 local terms energy: -118.727135 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -595.745547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790840 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.935143 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.833 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: 135 Temperature: 0.950000 Total energy: -592.826104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084616 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.616 local terms energy: -167.887417 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.770 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -563.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298094 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -152.576 Base-Backbone interact. energy: 0.074 local terms energy: -146.362078 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.705 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -560.069742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240559 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.799 local terms energy: -143.972269 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.486 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -528.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208021 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.115 local terms energy: -140.164106 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -517.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053382 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -142.166 Base-Backbone interact. energy: 0.323 local terms energy: -137.539795 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -37.542 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -511.643556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.643556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119663 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -141.629 Base-Backbone interact. energy: 0.359 local terms energy: -113.893519 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -506.567226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006964 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.473 local terms energy: -133.839097 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -484.178052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.178052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.869401 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -131.015 Base-Backbone interact. energy: 0.448 local terms energy: -116.393085 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -38.004 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: 135 Temperature: 1.350000 Total energy: -477.333227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.333227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.716260 (E_RNA) where: Base-Base interactions energy: -355.010 where: short stacking energy: -131.516 Base-Backbone interact. energy: 0.963 local terms energy: -124.668811 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.383 (S_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: 136 Temperature: 0.900000 Total energy: -600.310468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502532 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.123 local terms energy: -158.744125 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.676 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: 136 Temperature: 0.950000 Total energy: -589.980681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122368 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.042 local terms energy: -159.212172 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.607 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -568.551798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727909 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.968 local terms energy: -149.966490 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -45.986 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -550.074589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500449 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.039 local terms energy: -148.974015 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -43.239 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656381 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -148.630 Base-Backbone interact. energy: 2.857 local terms energy: -139.727151 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -510.132136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295213 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -144.217 Base-Backbone interact. energy: 0.762 local terms energy: -131.186731 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -517.750300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418973 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.164 local terms energy: -132.204430 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -39.343 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -496.179680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361861 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -135.769 Base-Backbone interact. energy: 0.598 local terms energy: -137.475815 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -466.159611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.159611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.525521 (E_RNA) where: Base-Base interactions energy: -337.776 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.959 local terms energy: -128.790681 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -484.210223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.210223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275892 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.523 local terms energy: -123.652312 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -598.969602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044623 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.477 local terms energy: -156.991090 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.600 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: 137 Temperature: 0.950000 Total energy: -592.838413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101730 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.003 local terms energy: -162.054743 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -570.065910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739050 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -152.109 Base-Backbone interact. energy: -1.245 local terms energy: -158.218393 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -44.526 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -529.513392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.513392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734417 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -143.796 Base-Backbone interact. energy: 0.645 local terms energy: -139.354312 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -543.531764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271782 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -146.356 Base-Backbone interact. energy: -1.725 local terms energy: -147.584071 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.740 (S_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: 137 Temperature: 1.150000 Total energy: -542.947836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446991 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.273 local terms energy: -153.246643 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.499 (S_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: 137 Temperature: 1.200000 Total energy: -504.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153714 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.964 local terms energy: -121.971065 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.793 (S_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: 137 Temperature: 1.250000 Total energy: -505.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024593 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -125.674 Base-Backbone interact. energy: -1.585 local terms energy: -134.087891 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.695 (S_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: 137 Temperature: 1.300000 Total energy: -497.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107906 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -135.493 Base-Backbone interact. energy: 1.654 local terms energy: -130.045840 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 3.380 (S_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: 137 Temperature: 1.350000 Total energy: -457.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.801517 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -123.053 Base-Backbone interact. energy: 0.567 local terms energy: -122.273805 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -595.744234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816264 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.045 local terms energy: -160.450093 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.749 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -593.278156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607979 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.671025 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -563.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097815 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.230 local terms energy: -152.698657 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -536.276925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057138 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -143.528 Base-Backbone interact. energy: 1.882 local terms energy: -141.212275 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.839 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642675 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.553 local terms energy: -145.123653 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.169 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.342873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548025 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -141.684 Base-Backbone interact. energy: 9.319 local terms energy: -127.713686 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -514.077155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.077155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747111 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.126 local terms energy: -131.572378 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -38.257 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -491.926383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.955083 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -131.128 Base-Backbone interact. energy: 0.037 local terms energy: -138.437282 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -488.569374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.569374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977531 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.939 local terms energy: -129.495911 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -467.491887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.466223 (E_RNA) where: Base-Base interactions energy: -341.866 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.215 local terms energy: -128.384837 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -600.003920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305395 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.164 local terms energy: -162.767236 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.333 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -603.954312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115680 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.211 local terms energy: -167.105121 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.855 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -556.099481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592957 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.572 local terms energy: -151.486411 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.251 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -544.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430740 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.172 local terms energy: -139.130078 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -39.397 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: 139 Temperature: 1.100000 Total energy: -525.421131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.421131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452460 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.416 local terms energy: -145.589947 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -519.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.661427 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.099 local terms energy: -135.216137 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -40.340 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -513.057176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.057176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920667 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -137.659 Base-Backbone interact. energy: 1.767 local terms energy: -130.532963 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -38.167 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -514.217568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675219 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.608 local terms energy: -134.293479 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.917 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.181823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.921606 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.082 local terms energy: -133.298097 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -479.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195525 (E_RNA) where: Base-Base interactions energy: -364.359 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.123 local terms energy: -119.714243 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 4.270 (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: 140 Temperature: 0.900000 Total energy: -603.149833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665188 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.238 local terms energy: -172.367642 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.269 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.625132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881212 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.075 local terms energy: -163.162327 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.324 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: 140 Temperature: 1.000000 Total energy: -552.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202478 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.511 local terms energy: -145.028025 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -551.244677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322495 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.424 local terms energy: -142.841705 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -538.010478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626634 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.913 local terms energy: -142.240872 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.616 (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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -523.472609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493031 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.650 local terms energy: -148.813734 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -527.914505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962233 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -148.321 Base-Backbone interact. energy: 1.908 local terms energy: -134.111784 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.211 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -486.268909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700837 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -129.151 Base-Backbone interact. energy: 1.597 local terms energy: -119.214859 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -475.410398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357519 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.043 local terms energy: -117.660493 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -480.796364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299797 (E_RNA) where: Base-Base interactions energy: -362.162 where: short stacking energy: -131.713 Base-Backbone interact. energy: 6.906 local terms energy: -128.043210 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -599.668757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183682 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.001 local terms energy: -168.008444 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -53.044 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -556.991620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380308 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.269 local terms energy: -150.066018 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.857 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: 141 Temperature: 1.000000 Total energy: -586.951306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998673 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.002 local terms energy: -156.522285 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -536.425615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348264 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -143.457 Base-Backbone interact. energy: -1.029 local terms energy: -139.950598 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -556.039695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576468 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -150.005 Base-Backbone interact. energy: -1.265 local terms energy: -148.956614 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -528.658712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571717 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -147.855 Base-Backbone interact. energy: 1.479 local terms energy: -137.258549 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -36.115 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -512.756623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614088 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.238 local terms energy: -141.022254 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -480.529077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.529077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935491 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -133.577 Base-Backbone interact. energy: 0.109 local terms energy: -131.379006 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 3.406 (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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -479.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020514 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.090 local terms energy: -118.111382 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -35.598 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -461.783491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.253431 (E_RNA) where: Base-Base interactions energy: -345.767 where: short stacking energy: -129.912 Base-Backbone interact. energy: 0.323 local terms energy: -121.808807 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -605.694315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.694315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109437 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.635 local terms energy: -167.528281 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.678 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: 142 Temperature: 0.950000 Total energy: -544.125919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109150 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.079 local terms energy: -147.762427 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.609 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -584.950477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996426 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.000 local terms energy: -151.848924 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -536.183315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.183315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766666 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -151.630 Base-Backbone interact. energy: 0.951 local terms energy: -139.002722 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -543.041718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502222 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -150.810 Base-Backbone interact. energy: 0.324 local terms energy: -128.746407 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.253 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -545.579714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.579714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053964 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.176 local terms energy: -146.058605 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -42.917 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -509.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726103 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -138.791 Base-Backbone interact. energy: 0.740 local terms energy: -144.674444 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -519.690169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434830 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.863 local terms energy: -140.618811 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -40.415 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.515037 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -141.612 Base-Backbone interact. energy: 4.208 local terms energy: -143.545802 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -466.733060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307119 (E_RNA) where: Base-Base interactions energy: -346.841 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.301 local terms energy: -126.164621 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 6.574 (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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.221888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.221888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354262 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.009 local terms energy: -170.263484 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627929 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.000 local terms energy: -160.339801 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.033 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -539.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775866 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -149.644 Base-Backbone interact. energy: 0.741 local terms energy: -140.479474 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.159 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -538.101975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977072 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -149.280 Base-Backbone interact. energy: 2.084 local terms energy: -137.749195 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -38.872 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -542.072389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262935 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.589 local terms energy: -138.296870 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -540.926337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182350 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.291 local terms energy: -142.476376 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -43.415 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -504.138871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.138871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484021 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.064 local terms energy: -142.805703 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -493.526235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351256 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -138.230 Base-Backbone interact. energy: 3.863 local terms energy: -134.798875 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.825 (S_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: 143 Temperature: 1.300000 Total energy: -487.025268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.025268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098535 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.358 local terms energy: -121.171058 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.436947 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -137.651 Base-Backbone interact. energy: 3.887 local terms energy: -124.042422 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -605.829959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965558 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.002 local terms energy: -162.820114 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -605.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.078616 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.211 local terms energy: -170.751819 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.880 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -535.286658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.758196 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.201 local terms energy: -136.296163 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.442 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -529.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463271 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -145.315 Base-Backbone interact. energy: 2.807 local terms energy: -139.457157 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.629950 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -142.400 Base-Backbone interact. energy: 1.101 local terms energy: -141.914285 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.974 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.596236 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.386 local terms energy: -145.326709 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -502.315155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801749 (E_RNA) where: Base-Base interactions energy: -357.201 where: short stacking energy: -135.907 Base-Backbone interact. energy: 1.827 local terms energy: -149.427336 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.487 (S_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: 144 Temperature: 1.250000 Total energy: -491.356639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.356639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.993234 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -132.579 Base-Backbone interact. energy: 0.663 local terms energy: -131.661264 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -460.053749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038724 (E_RNA) where: Base-Base interactions energy: -349.490 where: short stacking energy: -131.830 Base-Backbone interact. energy: 0.688 local terms energy: -113.373803 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -478.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.215347 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.708 local terms energy: -119.773159 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.364 (S_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: -599.278201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497212 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.000 local terms energy: -168.951920 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206671 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.004 local terms energy: -168.418912 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -537.495778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805642 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.678 local terms energy: -146.897996 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -559.622153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823109 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.162 local terms energy: -148.177216 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.808 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: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -516.965893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370841 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -136.523 Base-Backbone interact. energy: 1.093 local terms energy: -137.576711 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.405 (S_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: 145 Temperature: 1.150000 Total energy: -520.645343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070272 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.186 local terms energy: -123.531463 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.507 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -509.456578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515258 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.429 local terms energy: -147.594258 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -479.856468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.856468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798473 (E_RNA) where: Base-Base interactions energy: -355.635 where: short stacking energy: -131.439 Base-Backbone interact. energy: 0.334 local terms energy: -128.497578 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 3.942 (S_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: 145 Temperature: 1.300000 Total energy: -487.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.235947 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.473 local terms energy: -134.896350 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -483.950456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881545 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.027 local terms energy: -123.247242 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.931 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.710792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.710792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899886 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.001 local terms energy: -166.434328 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -599.933573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057791 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.427 local terms energy: -161.575583 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -572.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944351 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.015 local terms energy: -150.876902 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -526.140043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.003840 (E_RNA) where: Base-Base interactions energy: -385.614 where: short stacking energy: -142.136 Base-Backbone interact. energy: 3.234 local terms energy: -144.624471 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.953 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -526.334438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703236 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.781 local terms energy: -143.579696 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -510.390430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485542 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -143.016 Base-Backbone interact. energy: 1.698 local terms energy: -128.080713 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -499.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838131 (E_RNA) where: Base-Base interactions energy: -360.007 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.575 local terms energy: -143.255338 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -490.147701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876205 (E_RNA) where: Base-Base interactions energy: -359.872 where: short stacking energy: -131.670 Base-Backbone interact. energy: 1.182 local terms energy: -133.186110 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -486.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.398502 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.645 local terms energy: -131.372097 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -40.002 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -472.766330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.766330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.317356 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.793 local terms energy: -117.856931 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 5.551 (S_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: 147 Temperature: 0.900000 Total energy: -603.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.152872 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.003 local terms energy: -165.390690 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -570.216657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661443 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.156 local terms energy: -154.449871 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.442 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.817134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092152 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.043 local terms energy: -158.782845 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -542.480901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060160 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -145.355 Base-Backbone interact. energy: 1.753 local terms energy: -155.133992 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.634 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -516.766730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.766730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216430 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.404 local terms energy: -134.475293 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -505.748323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426907 (E_RNA) where: Base-Base interactions energy: -369.706 where: short stacking energy: -136.439 Base-Backbone interact. energy: 2.463 local terms energy: -142.183639 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -39.886 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -515.937473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321387 (E_RNA) where: Base-Base interactions energy: -383.488 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.903 local terms energy: -133.929826 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -491.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398535 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -141.061 Base-Backbone interact. energy: 0.454 local terms energy: -122.319519 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -463.202091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.097144 (E_RNA) where: Base-Base interactions energy: -338.632 where: short stacking energy: -126.091 Base-Backbone interact. energy: -0.311 local terms energy: -130.154854 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -491.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.026766 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -135.578 Base-Backbone interact. energy: -1.228 local terms energy: -129.371838 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 1.966 (S_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: 148 Temperature: 0.900000 Total energy: -602.048578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398598 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.003 local terms energy: -163.224908 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -575.417204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762533 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.002 local terms energy: -151.503568 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.991 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.154934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468592 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.003 local terms energy: -161.164894 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.365 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: 148 Temperature: 1.050000 Total energy: -525.826911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287808 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.819 local terms energy: -124.434981 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.584 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -519.153320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455110 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -137.259 Base-Backbone interact. energy: 0.785 local terms energy: -137.859877 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.034 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -535.222368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606705 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -143.217 Base-Backbone interact. energy: -1.483 local terms energy: -137.039181 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -519.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351020 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -148.193 Base-Backbone interact. energy: 4.033 local terms energy: -128.250630 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -485.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.340775 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.539 local terms energy: -131.389108 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -486.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.519517 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -134.072 Base-Backbone interact. energy: 0.850 local terms energy: -128.406673 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -482.949426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.949426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190481 (E_RNA) where: Base-Base interactions energy: -356.113 where: short stacking energy: -132.536 Base-Backbone interact. energy: 2.257 local terms energy: -134.334553 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 5.241 (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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -603.351449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942685 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -173.111783 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -51.473 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.844205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050495 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.003 local terms energy: -163.864482 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.962 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: 149 Temperature: 1.000000 Total energy: -589.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748771 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.044 local terms energy: -160.243610 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -522.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742316 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.961 local terms energy: -132.324371 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -531.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.846307 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.226 local terms energy: -149.796497 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 5.711 (S_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: 149 Temperature: 1.150000 Total energy: -520.823287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211052 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.143 local terms energy: -122.890019 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -504.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456466 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.496 local terms energy: -128.121241 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -510.568546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.724988 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.074 local terms energy: -126.566548 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -494.458936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.982663 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.009 local terms energy: -134.297128 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -463.902838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.902838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.574307 (E_RNA) where: Base-Base interactions energy: -351.839 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.131 local terms energy: -119.604041 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.809271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.809271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926796 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.003 local terms energy: -162.196767 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -51.299 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -593.970704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358954 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.042 local terms energy: -166.784883 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.358 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.973852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098056 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -156.408390 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.201 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -528.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449053 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -142.713 Base-Backbone interact. energy: 0.132 local terms energy: -134.723146 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -39.192 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -520.193158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455326 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -142.179 Base-Backbone interact. energy: 0.987 local terms energy: -142.096480 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.025 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -524.541264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.541264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191001 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.029 local terms energy: -132.420083 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -507.153665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.589581 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.689 local terms energy: -127.522257 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -493.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325608 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -134.915 Base-Backbone interact. energy: 3.566 local terms energy: -130.066561 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -503.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123540 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -142.571 Base-Backbone interact. energy: 1.832 local terms energy: -120.395981 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.667 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -474.356440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.356440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.739610 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.968 local terms energy: -126.252251 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -599.116594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.116594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553325 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.001 local terms energy: -168.049444 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -52.634 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868259 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.000 local terms energy: -156.850343 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -573.897855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222121 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.009 local terms energy: -154.929956 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.158 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -529.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635260 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -130.819 Base-Backbone interact. energy: 3.363 local terms energy: -151.218603 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -527.595946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999386 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.718 local terms energy: -135.765796 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -40.016 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -505.640255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.640255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707967 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -136.907 Base-Backbone interact. energy: 0.366 local terms energy: -132.178208 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.584 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -502.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329754 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.624 local terms energy: -118.664243 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335981 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -132.770 Base-Backbone interact. energy: 0.137 local terms energy: -139.648222 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -484.148487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.853268 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.155 local terms energy: -129.775170 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -464.574688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.574688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546175 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -128.190 Base-Backbone interact. energy: 0.120 local terms energy: -125.461157 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 8.971 (S_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: -603.456101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736203 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -162.854019 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.766 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.284129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548110 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.002 local terms energy: -156.500896 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -538.689364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.689364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420332 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -151.757 Base-Backbone interact. energy: 0.617 local terms energy: -143.411759 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.157 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -578.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084491 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.009 local terms energy: -152.694953 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -533.920656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.676619 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -143.931 Base-Backbone interact. energy: 3.043 local terms energy: -144.066133 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.756 (S_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: -502.719619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152924 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -129.713 Base-Backbone interact. energy: -0.207 local terms energy: -129.542454 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -514.913053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.013504 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -142.309 Base-Backbone interact. energy: 1.477 local terms energy: -133.822370 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -41.993 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -518.288907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185781 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.493 local terms energy: -143.313861 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.621 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -478.698313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.228200 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.450 local terms energy: -116.255608 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.530 (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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -475.812238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748548 (E_RNA) where: Base-Base interactions energy: -352.199 where: short stacking energy: -129.488 Base-Backbone interact. energy: 1.363 local terms energy: -125.912331 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.936 (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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.522682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811948 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.000 local terms energy: -165.152651 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -599.068239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145670 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.000 local terms energy: -168.453115 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.202 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -537.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049728 (E_RNA) where: Base-Base interactions energy: -388.807 where: short stacking energy: -144.681 Base-Backbone interact. energy: 1.460 local terms energy: -150.702120 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -578.356623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522035 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.001 local terms energy: -147.026056 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -546.545301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894205 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.362 local terms energy: -139.894519 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -520.818209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599424 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.292 local terms energy: -132.095627 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.014481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210417 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.256 local terms energy: -138.209185 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 2.196 (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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -508.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.660512 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -141.324 Base-Backbone interact. energy: 2.564 local terms energy: -127.346820 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.708 (S_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: 153 Temperature: 1.300000 Total energy: -493.584555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.680496 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.546 local terms energy: -130.228528 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -483.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288319 (E_RNA) where: Base-Base interactions energy: -351.220 where: short stacking energy: -128.922 Base-Backbone interact. energy: 3.088 local terms energy: -141.156560 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -605.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966106 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.574 local terms energy: -172.178174 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.255 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -587.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016568 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.238 local terms energy: -162.238453 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -48.517 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -577.268888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601615 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.000 local terms energy: -155.967090 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.790 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -535.123193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799845 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -150.176 Base-Backbone interact. energy: 1.936 local terms energy: -146.333816 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -40.718 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -531.405714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.405714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622693 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -144.125 Base-Backbone interact. energy: 0.232 local terms energy: -152.586470 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -510.796725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582281 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -132.667 Base-Backbone interact. energy: -1.468 local terms energy: -137.056317 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.786 (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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -522.918289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.918289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088265 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.202 local terms energy: -132.019674 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -511.586088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256209 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -144.496 Base-Backbone interact. energy: 0.460 local terms energy: -127.053338 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.873 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -491.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.878637 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -138.124 Base-Backbone interact. energy: 0.104 local terms energy: -122.575079 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.586 (S_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: 154 Temperature: 1.350000 Total energy: -465.391870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.391870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843756 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -120.824 Base-Backbone interact. energy: 1.177 local terms energy: -119.175485 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.133230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.316064 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.001 local terms energy: -168.617574 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -588.385847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551788 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.001 local terms energy: -153.433789 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -48.718 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.012121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376825 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.000 local terms energy: -168.939097 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -540.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.873050 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.573 local terms energy: -147.493827 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -521.420258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.226673 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -136.803 Base-Backbone interact. energy: 1.442 local terms energy: -142.692930 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -39.551 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -531.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620129 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.427 local terms energy: -150.210601 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -492.303548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721719 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -134.782 Base-Backbone interact. energy: 1.528 local terms energy: -137.932077 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -34.277 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -519.823642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929378 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.223 local terms energy: -133.765107 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -487.550353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.557223 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.139 local terms energy: -121.654705 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -477.753512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.353551 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -135.348 Base-Backbone interact. energy: 5.465 local terms energy: -129.283261 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.563067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735926 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.124 local terms energy: -160.338361 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.515456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693941 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.854966 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -588.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515424 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.003 local terms energy: -161.337426 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -48.104 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -528.838901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365644 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -141.956 Base-Backbone interact. energy: 2.065 local terms energy: -141.872186 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 3.527 (S_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: 156 Temperature: 1.100000 Total energy: -513.686239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.686239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955041 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -129.831 Base-Backbone interact. energy: 1.278 local terms energy: -143.419121 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.911 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -527.017314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684373 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.069 local terms energy: -154.430935 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -512.798205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.798205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358570 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.256 local terms energy: -128.693746 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -491.198191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.198191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.113276 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.167 local terms energy: -131.623808 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.915 (S_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: 156 Temperature: 1.300000 Total energy: -506.463378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.684896 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -147.122 Base-Backbone interact. energy: 2.742 local terms energy: -131.419574 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -496.213687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274882 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -132.991 Base-Backbone interact. energy: -1.103 local terms energy: -124.887835 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208720 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.012 local terms energy: -171.986917 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -595.808330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107757 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -169.325109 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.871 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -589.703630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228901 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.006 local terms energy: -161.080594 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -538.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173086 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.184 local terms energy: -148.575517 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 1.778 (S_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: 157 Temperature: 1.100000 Total energy: -520.559521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.090012 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.600 local terms energy: -125.899590 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.426 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -526.899425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935146 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -145.008 Base-Backbone interact. energy: 0.405 local terms energy: -137.751532 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -507.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.344493 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.037 local terms energy: -132.248989 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.215 (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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -501.525360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587701 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.187 local terms energy: -132.579490 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -503.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939721 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -135.832 Base-Backbone interact. energy: 4.262 local terms energy: -130.638629 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -36.135 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -462.539474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.696698 (E_RNA) where: Base-Base interactions energy: -347.949 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.011 local terms energy: -118.736401 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -602.045473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461619 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -170.327167 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -53.266 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -595.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660210 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -161.212573 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.402045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611461 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.002 local terms energy: -166.737479 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.342 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -530.284851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.284851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595166 (E_RNA) where: Base-Base interactions energy: -385.288 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.377 local terms energy: -150.930535 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 6.310 (S_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: -522.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037834 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -141.062 Base-Backbone interact. energy: 4.447 local terms energy: -139.108860 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.432 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -522.957412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.957412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567709 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -140.660 Base-Backbone interact. energy: 4.036 local terms energy: -140.255652 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -508.121330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376157 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.990 local terms energy: -149.224855 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -489.049947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.144267 (E_RNA) where: Base-Base interactions energy: -358.820 where: short stacking energy: -138.727 Base-Backbone interact. energy: 1.587 local terms energy: -133.910666 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -498.639217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.837805 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.282 local terms energy: -128.470815 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -471.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136385 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -123.222 Base-Backbone interact. energy: 3.928 local terms energy: -117.895003 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -34.376 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.945555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.945555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095800 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.000 local terms energy: -165.592545 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -52.227 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: 159 Temperature: 0.950000 Total energy: -599.861322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925232 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.413 local terms energy: -173.750847 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.280406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504924 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.013 local terms energy: -159.670886 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.490 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -527.462567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859392 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.019 local terms energy: -134.312611 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -37.662 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: 159 Temperature: 1.100000 Total energy: -535.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837898 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -147.077 Base-Backbone interact. energy: 0.122 local terms energy: -141.110583 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -522.646209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.121796 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -145.786 Base-Backbone interact. energy: 2.668 local terms energy: -134.083353 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -525.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.416232 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.658 local terms energy: -132.419271 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -493.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.741855 (E_RNA) where: Base-Base interactions energy: -361.923 where: short stacking energy: -133.316 Base-Backbone interact. energy: -1.352 local terms energy: -135.466206 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 5.635 (S_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: 159 Temperature: 1.300000 Total energy: -479.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.847378 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.731 local terms energy: -123.728168 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -37.464 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.421862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.421862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369542 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -131.813 Base-Backbone interact. energy: 1.975 local terms energy: -120.431309 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -36.578 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.259565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713388 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.312 local terms energy: -167.084366 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -591.227684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400648 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -170.073562 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.255 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -586.543570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568551 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.129275 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -526.253731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.619729 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -139.438 Base-Backbone interact. energy: 0.614 local terms energy: -145.244613 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -536.950053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402847 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -140.982 Base-Backbone interact. energy: 3.622 local terms energy: -160.389499 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -528.043682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.043682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295584 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.479 local terms energy: -129.216429 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 3.252 (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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -513.012951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493152 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -142.383 Base-Backbone interact. energy: 5.331 local terms energy: -135.648371 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -41.385 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -487.192204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.127543 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -138.918 Base-Backbone interact. energy: 7.216 local terms energy: -125.917285 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 1.935 (S_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: 160 Temperature: 1.300000 Total energy: -477.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.902009 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.607 local terms energy: -116.916461 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -35.395 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -473.505296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.739128 (E_RNA) where: Base-Base interactions energy: -360.316 where: short stacking energy: -132.144 Base-Backbone interact. energy: 0.061 local terms energy: -114.483642 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -32.584 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -606.888267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.888267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001318 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -159.749907 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -601.276530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795861 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.041 local terms energy: -167.185503 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.846 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.114309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445966 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.000 local terms energy: -164.826661 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.901 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -538.216365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929150 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -140.337 Base-Backbone interact. energy: 1.595 local terms energy: -150.009725 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -39.456 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -524.300117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.654675 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -145.297 Base-Backbone interact. energy: -1.108 local terms energy: -137.452644 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 3.355 (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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -516.884751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.884751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001908 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -141.264 Base-Backbone interact. energy: 0.898 local terms energy: -135.517401 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -517.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.581968 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -138.936 Base-Backbone interact. energy: -0.181 local terms energy: -139.322769 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -492.952493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.505563 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.796 local terms energy: -129.140780 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -38.641 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -496.811918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.811918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.998769 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.369 local terms energy: -129.517412 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -477.606032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.606032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.711220 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -124.441 Base-Backbone interact. energy: 0.298 local terms energy: -114.355803 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 1.105 (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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -598.910493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585484 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.008 local terms energy: -169.498977 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.808 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.023731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168241 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.000 local terms energy: -164.303465 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.418590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850038 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -146.529 Base-Backbone interact. energy: 1.304 local terms energy: -137.932017 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766570 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.005 local terms energy: -164.505567 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -529.531682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674329 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.785 local terms energy: -143.195919 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.143 (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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -517.288314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.288314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258809 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.521 local terms energy: -150.972406 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836661 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -138.113 Base-Backbone interact. energy: 0.919 local terms energy: -147.171279 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.792 (S_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: 162 Temperature: 1.250000 Total energy: -503.725732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790304 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -144.483 Base-Backbone interact. energy: 1.922 local terms energy: -133.079566 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -483.058545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.058545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.778091 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.133 local terms energy: -113.406484 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -497.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080717 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -135.355 Base-Backbone interact. energy: 2.462 local terms energy: -133.488743 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.723670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918893 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.001 local terms energy: -170.510082 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.613 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356402 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.009 local terms energy: -159.643304 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.363 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -553.258366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889806 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -141.636 Base-Backbone interact. energy: 0.964 local terms energy: -151.680326 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031846 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.239 local terms energy: -161.508411 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -523.443406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902670 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -140.652 Base-Backbone interact. energy: -1.503 local terms energy: -136.597128 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -36.856 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -522.919164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.919164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780284 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -147.256 Base-Backbone interact. energy: -1.385 local terms energy: -127.455156 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -9.322 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.316 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -506.959840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608905 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.523 local terms energy: -131.845625 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -496.771119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091341 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.255 local terms energy: -131.026268 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.320 (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: 163 Temperature: 1.300000 Total energy: -477.602015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.602015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649246 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.328 local terms energy: -119.292709 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.047 (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: 163 Temperature: 1.350000 Total energy: -499.307003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.665088 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.046 local terms energy: -139.423291 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -602.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657693 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.007 local terms energy: -164.011645 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -584.978294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341753 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.002 local terms energy: -158.860043 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -585.323848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395031 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -151.263623 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -539.343864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824842 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.327 local terms energy: -147.503161 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -528.113103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.113103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334115 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -142.193 Base-Backbone interact. energy: 0.040 local terms energy: -138.204312 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 3.221 (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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -528.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419173 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -141.877 Base-Backbone interact. energy: 3.432 local terms energy: -139.223626 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -489.887755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.887755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081917 (E_RNA) where: Base-Base interactions energy: -362.491 where: short stacking energy: -129.284 Base-Backbone interact. energy: -0.320 local terms energy: -129.270706 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -509.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687815 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.663 local terms energy: -136.996836 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 2.321 (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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -479.503143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427642 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -135.601 Base-Backbone interact. energy: 2.541 local terms energy: -116.956978 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 5.924 (S_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: 164 Temperature: 1.350000 Total energy: -475.788318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660865 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -131.071 Base-Backbone interact. energy: 2.236 local terms energy: -126.607981 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.873 (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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -601.718075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861428 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.000 local terms energy: -165.891100 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.349 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.901060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165806 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.002 local terms energy: -162.540013 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.659 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -584.317163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569611 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.051 local terms energy: -157.155503 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -545.441461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.441461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954321 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -144.947 Base-Backbone interact. energy: 1.486 local terms energy: -152.648722 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -533.685544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249320 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.268 local terms energy: -137.130188 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.506 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: 165 Temperature: 1.150000 Total energy: -515.306195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.307622 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -137.852 Base-Backbone interact. energy: 0.046 local terms energy: -133.689211 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -504.244411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008603 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -142.438 Base-Backbone interact. energy: -1.212 local terms energy: -133.396247 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 2.764 (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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -489.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.502816 (E_RNA) where: Base-Base interactions energy: -366.602 where: short stacking energy: -133.323 Base-Backbone interact. energy: -1.482 local terms energy: -125.418694 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -513.446780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.446780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736632 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.311 local terms energy: -132.182080 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.290 (S_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: 165 Temperature: 1.350000 Total energy: -463.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290128 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -131.769 Base-Backbone interact. energy: 2.455 local terms energy: -122.345722 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -603.335816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559605 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.005 local terms energy: -169.656989 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.292 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -599.135862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278519 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.001 local terms energy: -167.782842 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.306708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547341 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.002 local terms energy: -166.449953 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.739 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -542.512789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034935 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.414 local terms energy: -147.523330 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -537.116604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.116604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.721253 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -140.210 Base-Backbone interact. energy: -1.733 local terms energy: -143.116442 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -39.469 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.051573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.051573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.942323 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -137.602 Base-Backbone interact. energy: 0.420 local terms energy: -134.243076 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -37.505 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -518.186567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.960987 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.256 local terms energy: -139.713162 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 2.774 (S_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: 166 Temperature: 1.250000 Total energy: -491.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.698016 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.487 local terms energy: -131.872248 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -495.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974998 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -144.059 Base-Backbone interact. energy: 0.009 local terms energy: -125.231404 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -500.765332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.765332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044239 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -135.880 Base-Backbone interact. energy: 1.596 local terms energy: -134.435020 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.123467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521904 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.001 local terms energy: -161.848743 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.096662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362776 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.000 local terms energy: -163.343841 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.765 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.996279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267842 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.122 local terms energy: -160.644687 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.752 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: 167 Temperature: 1.050000 Total energy: -549.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100664 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.409 local terms energy: -139.330065 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -37.858 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -531.937308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202699 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -143.560 Base-Backbone interact. energy: 0.793 local terms energy: -146.687861 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -531.772634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.772634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243276 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -149.014 Base-Backbone interact. energy: 0.891 local terms energy: -134.395990 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -39.729 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -514.861953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.861953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.616767 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -140.619 Base-Backbone interact. energy: 0.785 local terms energy: -138.715333 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -499.069883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.795871 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.582 local terms energy: -138.594858 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -492.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819232 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -138.477 Base-Backbone interact. energy: 0.006 local terms energy: -119.126884 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -38.240 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -467.929519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.929519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911066 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -132.875 Base-Backbone interact. energy: 0.899 local terms energy: -122.556723 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -597.332261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370849 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.005 local terms energy: -162.427872 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.905340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121335 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.002 local terms energy: -168.117975 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.800274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958346 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.570859 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -540.213806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.065605 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.062 local terms energy: -139.716666 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.852 (S_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: 168 Temperature: 1.100000 Total energy: -536.742653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042698 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.342 local terms energy: -140.598305 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -530.324070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971523 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -145.268 Base-Backbone interact. energy: 2.361 local terms energy: -145.051338 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -509.646975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518208 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.043 local terms energy: -128.240029 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -38.745 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -511.380880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.380880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277890 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -138.461 Base-Backbone interact. energy: 0.215 local terms energy: -138.834529 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.930 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -481.911834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.194762 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.528 local terms energy: -120.721972 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -462.614183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.698949 (E_RNA) where: Base-Base interactions energy: -347.310 where: short stacking energy: -127.091 Base-Backbone interact. energy: 1.755 local terms energy: -122.993448 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.192781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383657 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.280 local terms energy: -168.819173 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.980127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236131 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.000 local terms energy: -166.103640 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.953 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -582.358855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810175 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.486 local terms energy: -151.708362 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -545.874274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521533 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.456 local terms energy: -147.820041 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 3.647 (S_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: 169 Temperature: 1.100000 Total energy: -542.371733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.677988 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.218 local terms energy: -138.270703 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -41.142 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -505.498778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840931 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -141.568 Base-Backbone interact. energy: 0.111 local terms energy: -132.821014 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 4.342 (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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -506.870994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924323 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.336 local terms energy: -140.088499 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -501.143683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.146396 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -137.835 Base-Backbone interact. energy: 2.860 local terms energy: -128.755142 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -489.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527367 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -126.356 Base-Backbone interact. energy: -1.702 local terms energy: -138.184044 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 2.479 (S_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: 169 Temperature: 1.350000 Total energy: -457.347793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.347793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.980790 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.507 local terms energy: -123.897393 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.022532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.022532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090480 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.000 local terms energy: -171.272872 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.627 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: 170 Temperature: 0.950000 Total energy: -590.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461616 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -158.493640 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.154043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311995 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -152.209516 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -533.859279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529816 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.111 local terms energy: -141.545269 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 4.671 (S_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: 170 Temperature: 1.100000 Total energy: -547.197266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778184 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -151.459 Base-Backbone interact. energy: 1.085 local terms energy: -143.599284 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -520.216486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852837 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.234 local terms energy: -138.294705 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -519.317355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.317355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010265 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -140.159 Base-Backbone interact. energy: -1.662 local terms energy: -140.052825 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -506.607989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382106 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.390 local terms energy: -130.998778 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.992 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -493.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351771 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.556 local terms energy: -124.928853 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -492.682254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.682254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.694775 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -139.107 Base-Backbone interact. energy: 0.144 local terms energy: -122.152892 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -38.330 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.884713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199263 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.122 local terms energy: -164.658139 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.721 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: 171 Temperature: 0.950000 Total energy: -588.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297905 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.122 local terms energy: -173.953668 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -50.972 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.866522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122250 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.002 local terms energy: -162.652343 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -49.871 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -543.315940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559601 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.924 local terms energy: -147.250467 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 1.244 (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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -532.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933623 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.452 local terms energy: -145.534781 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -505.401570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328005 (E_RNA) where: Base-Base interactions energy: -373.575 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.222 local terms energy: -132.531553 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -508.268549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.778417 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.919 local terms energy: -125.120634 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -496.788214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389568 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -132.584 Base-Backbone interact. energy: 2.581 local terms energy: -136.368895 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.601 (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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -489.231278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012240 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -133.789 Base-Backbone interact. energy: 1.637 local terms energy: -127.780517 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -484.556826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080196 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.540 local terms energy: -123.435542 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -38.345 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -601.511199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712782 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.272116 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.853 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -595.014929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360461 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.018 local terms energy: -160.203348 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -559.877629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371058 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -154.251 Base-Backbone interact. energy: 1.198 local terms energy: -151.216834 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.392 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -580.212380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488619 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.125 local terms energy: -153.925102 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.226 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -529.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254917 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.103 local terms energy: -138.552047 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.790 (S_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: 172 Temperature: 1.150000 Total energy: -521.294409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.635483 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -136.164 Base-Backbone interact. energy: -2.514 local terms energy: -149.363451 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 3.341 (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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -527.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.675518 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.991 local terms energy: -137.476358 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -500.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951221 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.815 local terms energy: -126.229365 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -501.530133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470850 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.323 local terms energy: -119.292822 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.941 (S_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: 172 Temperature: 1.350000 Total energy: -464.644056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.870863 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -123.808 Base-Backbone interact. energy: 0.949 local terms energy: -122.060530 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -605.692799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933199 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.003 local terms energy: -164.063657 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.268 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.494204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775726 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.164 local terms energy: -162.976345 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.008 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -555.253429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335753 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -148.371 Base-Backbone interact. energy: 1.583 local terms energy: -152.734454 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -585.962417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056947 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.526979 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -532.350649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307488 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -144.329 Base-Backbone interact. energy: 0.154 local terms energy: -143.741451 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -529.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443222 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -145.483 Base-Backbone interact. energy: 1.313 local terms energy: -145.634711 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -504.275836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.275836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514669 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -142.914 Base-Backbone interact. energy: 0.554 local terms energy: -135.090629 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -511.167387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885421 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -137.218 Base-Backbone interact. energy: 5.897 local terms energy: -132.433147 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.718 (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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -506.688553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113177 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -139.718 Base-Backbone interact. energy: 0.249 local terms energy: -123.591030 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.740 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -459.348235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473639 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -118.795 Base-Backbone interact. energy: 2.385 local terms energy: -114.811826 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -601.861530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960486 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.123 local terms energy: -166.365509 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -599.664105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835137 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.039070 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.765 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.336015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480399 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.068 local terms energy: -166.080892 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -537.955949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.955949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229062 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.720 local terms energy: -138.459029 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -37.933 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -536.473821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017693 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.111 local terms energy: -141.985328 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -39.974 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.415822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.415822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643848 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.472 local terms energy: -125.095955 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -532.988645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657331 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -146.997 Base-Backbone interact. energy: -1.122 local terms energy: -140.042009 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -485.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376030 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -134.910 Base-Backbone interact. energy: 1.672 local terms energy: -121.311544 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 2.645 (S_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: 174 Temperature: 1.300000 Total energy: -496.328042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596505 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -134.668 Base-Backbone interact. energy: -1.019 local terms energy: -128.939214 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -457.296083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.296083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.599188 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.456 local terms energy: -122.879229 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -598.702832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897580 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -162.773894 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -600.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265284 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.000 local terms energy: -167.867219 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -49.382 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: 175 Temperature: 1.000000 Total energy: -587.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949516 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.000 local terms energy: -151.644581 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -542.504295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094799 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.502 local terms energy: -146.706940 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.200 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -540.731960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.941471 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -147.903 Base-Backbone interact. energy: 1.599 local terms energy: -142.242461 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -529.485402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544849 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -147.932 Base-Backbone interact. energy: 1.275 local terms energy: -143.020872 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -525.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968099 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -141.296 Base-Backbone interact. energy: 1.474 local terms energy: -138.999656 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -40.799 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -503.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.193394 (E_RNA) where: Base-Base interactions energy: -370.127 where: short stacking energy: -142.570 Base-Backbone interact. energy: 0.055 local terms energy: -135.120915 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -483.253628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.253628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110038 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.046 local terms energy: -123.121964 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -37.582 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -462.075998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558367 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.040 local terms energy: -116.540319 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.207998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308346 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.000 local terms energy: -168.394520 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -600.153464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245333 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.001 local terms energy: -162.576044 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -586.840630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311103 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.004 local terms energy: -157.181760 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.239 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -534.434462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085117 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.157 local terms energy: -137.947578 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -39.181 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -538.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.261533 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.852 local terms energy: -150.181390 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 1.566 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -534.159212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631611 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -151.524 Base-Backbone interact. energy: 0.075 local terms energy: -136.313716 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -37.849 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -528.268633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.268633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062985 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -142.783 Base-Backbone interact. energy: 1.328 local terms energy: -142.308847 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -524.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567383 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.267 local terms energy: -138.718753 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -481.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571143 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -126.596 Base-Backbone interact. energy: 5.246 local terms energy: -135.273722 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -465.323712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.323712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.842533 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.141 local terms energy: -118.642211 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916292 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -176.300 Base-Backbone interact. energy: -0.000 local terms energy: -165.880304 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.072 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -599.154063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523987 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.003 local terms energy: -168.677281 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.216 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -582.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798436 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.003 local terms energy: -157.786260 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -47.836 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -536.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650818 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -144.832 Base-Backbone interact. energy: 0.941 local terms energy: -143.745676 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.360153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047162 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.204 local terms energy: -145.440008 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.337 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -525.608607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556901 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.618 local terms energy: -150.518327 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 3.948 (S_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: 177 Temperature: 1.200000 Total energy: -522.046874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419897 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -138.637 Base-Backbone interact. energy: 4.498 local terms energy: -144.005160 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -34.684 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -508.819384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453328 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -137.889 Base-Backbone interact. energy: 0.991 local terms energy: -136.181183 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -41.638 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -488.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826109 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -135.988 Base-Backbone interact. energy: 0.046 local terms energy: -125.332739 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -498.538293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.809032 (E_RNA) where: Base-Base interactions energy: -369.785 where: short stacking energy: -132.096 Base-Backbone interact. energy: 1.238 local terms energy: -132.846535 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.143506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528351 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.000 local terms energy: -170.683224 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -52.008 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -594.459205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.459205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587186 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.003 local terms energy: -153.920886 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -593.912264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041829 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -158.845250 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -555.168028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696330 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.632 local terms energy: -138.900484 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -523.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.783925 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.137 local terms energy: -135.090926 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -532.122837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.122837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514914 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -142.432 Base-Backbone interact. energy: 0.284 local terms energy: -146.435794 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.071 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -515.583633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359142 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -143.299 Base-Backbone interact. energy: -1.012 local terms energy: -145.762503 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 5.776 (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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -489.091128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.091128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527610 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -132.204 Base-Backbone interact. energy: 0.142 local terms energy: -125.490900 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -505.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043755 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -137.416 Base-Backbone interact. energy: 1.732 local terms energy: -147.562664 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -451.226911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055810 (E_RNA) where: Base-Base interactions energy: -347.881 where: short stacking energy: -128.326 Base-Backbone interact. energy: 2.120 local terms energy: -111.427943 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.084686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245831 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.001 local terms energy: -172.008451 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.580 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.253932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462831 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.791154 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -585.521311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980853 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.589 local terms energy: -167.179428 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -556.725759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889008 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -156.177 Base-Backbone interact. energy: 1.235 local terms energy: -152.609761 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 1.163 (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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -530.535261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.177462 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -144.378 Base-Backbone interact. energy: 1.076 local terms energy: -140.827641 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.313 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: 179 Temperature: 1.150000 Total energy: -521.348008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122738 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -136.942 Base-Backbone interact. energy: -1.283 local terms energy: -139.674370 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -514.699920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472427 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -136.331 Base-Backbone interact. energy: 1.579 local terms energy: -120.090319 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -519.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496877 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.705 local terms energy: -129.561718 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.302 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -504.104799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215312 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.394 local terms energy: -143.646949 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -434.138264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.138264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.577587 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.050 local terms energy: -118.289718 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -602.751963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961164 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.282 local terms energy: -167.069052 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -49.722 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633195 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.001 local terms energy: -167.172693 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -52.183 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -604.659710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964267 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.000 local terms energy: -165.888614 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.184 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.518923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936292 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.220 local terms energy: -141.864250 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -42.871 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -537.582710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.582710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114006 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.744 local terms energy: -145.867084 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.770 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077254 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -144.386 Base-Backbone interact. energy: 3.678 local terms energy: -139.778297 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.425 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: 180 Temperature: 1.200000 Total energy: -507.064066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.064066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855128 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.184 local terms energy: -129.403882 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -509.744743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374515 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.793 local terms energy: -130.469173 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -36.247 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.207412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.207412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879317 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.649 local terms energy: -125.471459 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -409.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967881 (E_RNA) where: Base-Base interactions energy: -304.349 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.175 local terms energy: -113.444391 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092163 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.018 local terms energy: -162.905538 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -600.575603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661795 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.003 local terms energy: -168.272869 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.434 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -591.422558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151242 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.147 local terms energy: -158.885964 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -51.558 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -539.611329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.123408 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.932 local terms energy: -150.645811 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 1.512 (S_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: 181 Temperature: 1.100000 Total energy: -539.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.414037 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.973 local terms energy: -145.663839 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -524.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585574 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -140.537 Base-Backbone interact. energy: 0.501 local terms energy: -145.696114 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.207 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -503.312871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.161534 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -142.707 Base-Backbone interact. energy: 1.342 local terms energy: -127.690616 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -525.460797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029814 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.859 local terms energy: -141.800755 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.232 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -477.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211415 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.949 local terms energy: -125.135463 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -423.510870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.510870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.829952 (E_RNA) where: Base-Base interactions energy: -329.660 where: short stacking energy: -122.173 Base-Backbone interact. energy: 1.301 local terms energy: -103.471316 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: 1.777 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.749009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835879 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.158 local terms energy: -167.803057 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.458 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.445534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617915 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.043 local terms energy: -156.660762 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.199 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -545.320019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252941 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -150.924 Base-Backbone interact. energy: -1.022 local terms energy: -152.378705 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -586.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467318 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.000 local terms energy: -155.641181 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -530.157658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609681 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -146.261 Base-Backbone interact. energy: 7.634 local terms energy: -136.096468 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -525.651859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625369 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -151.196 Base-Backbone interact. energy: 1.134 local terms energy: -119.738321 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -6.235 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -508.130254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.009498 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -142.281 Base-Backbone interact. energy: -1.346 local terms energy: -108.568826 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -507.523100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908488 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -137.097 Base-Backbone interact. energy: -1.064 local terms energy: -131.013765 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.355 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -473.375957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.955655 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -132.582 Base-Backbone interact. energy: 3.284 local terms energy: -118.732888 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -449.423901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.423901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938601 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.223 local terms energy: -113.365269 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.707397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237355 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.575 local terms energy: -166.288841 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.067 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -586.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220981 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.000 local terms energy: -150.994945 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -543.926688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452019 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -152.689 Base-Backbone interact. energy: -1.147 local terms energy: -142.517591 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507672 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.004 local terms energy: -162.384900 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -533.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627643 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.399 local terms energy: -144.357015 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.008 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -530.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389266 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -150.499 Base-Backbone interact. energy: 0.928 local terms energy: -135.615270 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.392 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.651870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.011440 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -140.532 Base-Backbone interact. energy: 3.061 local terms energy: -136.029880 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.910 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -495.776290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.776290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757092 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -134.142 Base-Backbone interact. energy: 6.004 local terms energy: -141.958891 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -471.677770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.677770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.712338 (E_RNA) where: Base-Base interactions energy: -347.103 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.867 local terms energy: -124.742291 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -38.751 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -456.198718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.198718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187926 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.018 local terms energy: -108.265811 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -600.987569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336131 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.002 local terms energy: -164.907889 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.848 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -590.376568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521583 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.216 local terms energy: -160.046618 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -47.465 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -591.588191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752791 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.281 local terms energy: -159.875666 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -552.402783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294849 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -149.164 Base-Backbone interact. energy: 0.792 local terms energy: -153.453349 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.892 (S_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: 184 Temperature: 1.100000 Total energy: -546.871932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586559 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -157.482 Base-Backbone interact. energy: 0.529 local terms energy: -139.667183 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.598 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -525.646039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949928 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.711 local terms energy: -141.298214 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -41.611 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -517.594051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.594051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982354 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -139.432 Base-Backbone interact. energy: 2.973 local terms energy: -132.264211 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.642 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -492.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577635 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -140.239 Base-Backbone interact. energy: 0.371 local terms energy: -130.335004 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -492.803631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.803631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.221374 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -126.582 Base-Backbone interact. energy: 1.280 local terms energy: -129.226636 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -34.701 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -436.915299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.915299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654167 (E_RNA) where: Base-Base interactions energy: -334.746 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.112 local terms energy: -106.795553 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.207781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233096 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.123 local terms energy: -167.825284 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.324665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966503 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -169.959620 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -49.987 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -579.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968678 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.002 local terms energy: -153.695452 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.266 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -551.267901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088464 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.395 local terms energy: -148.784248 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -520.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001756 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -143.076 Base-Backbone interact. energy: 0.158 local terms energy: -128.817724 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -523.393938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850950 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -142.490 Base-Backbone interact. energy: 1.607 local terms energy: -137.186888 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.230 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: 185 Temperature: 1.200000 Total energy: -541.170542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829102 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -151.664 Base-Backbone interact. energy: -1.317 local terms energy: -126.093099 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -491.381443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.381443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.961063 (E_RNA) where: Base-Base interactions energy: -360.299 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.652 local terms energy: -133.009871 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 2.580 (S_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: 185 Temperature: 1.300000 Total energy: -495.862619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.862619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873873 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -131.422 Base-Backbone interact. energy: 2.124 local terms energy: -130.157999 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -453.811421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.811421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.105712 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.143 local terms energy: -119.950938 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.485367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712780 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.000 local terms energy: -165.850564 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -593.383225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894412 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.002 local terms energy: -156.799556 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.385 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -553.293604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190756 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.153 local terms energy: -149.186388 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.774 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -574.625397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045471 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.004 local terms energy: -154.695722 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.925 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -530.833934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628400 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -143.722 Base-Backbone interact. energy: 0.562 local terms energy: -129.517160 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -36.146 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -531.334542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591790 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -146.154 Base-Backbone interact. energy: 0.303 local terms energy: -140.400236 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -500.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069788 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.018 local terms energy: -129.039897 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 1.335 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -484.964053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.964053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.714908 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -130.192 Base-Backbone interact. energy: 0.123 local terms energy: -131.940959 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -484.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263536 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.366 local terms energy: -111.430660 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -39.225 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -481.391692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.883997 (E_RNA) where: Base-Base interactions energy: -351.156 where: short stacking energy: -131.134 Base-Backbone interact. energy: 2.709 local terms energy: -134.448945 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -598.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684190 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.000 local terms energy: -164.030383 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -48.453 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.323249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638286 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -164.847160 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.597 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: 187 Temperature: 1.000000 Total energy: -542.020066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671167 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.426 local terms energy: -143.965672 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -541.577078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531629 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -140.501 Base-Backbone interact. energy: -1.542 local terms energy: -150.875098 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -40.351 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -573.009752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125398 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.043 local terms energy: -148.442206 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -521.426861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089366 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.639 local terms energy: -138.808119 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -513.976553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962931 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.303 local terms energy: -149.034628 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 3.986 (S_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: 187 Temperature: 1.250000 Total energy: -495.655345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.655345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.568854 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.024 local terms energy: -133.410385 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.914 (S_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: 187 Temperature: 1.300000 Total energy: -491.355748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.214935 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.004 local terms energy: -129.512928 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -463.008524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.008524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177184 (E_RNA) where: Base-Base interactions energy: -338.339 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.499 local terms energy: -126.338769 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.984 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.668191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994018 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.004 local terms energy: -166.189772 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.802 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -590.543279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826514 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.099293 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -552.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100312 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.012 local terms energy: -146.004398 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -38.070 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -552.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318954 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.365 local terms energy: -145.047652 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -42.176 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -577.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005427 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.239 local terms energy: -158.105524 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.953 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -522.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085994 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -139.457 Base-Backbone interact. energy: 0.348 local terms energy: -133.149091 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -479.852194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087105 (E_RNA) where: Base-Base interactions energy: -358.714 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.346 local terms energy: -123.027165 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.510306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.424233 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -137.975 Base-Backbone interact. energy: 2.401 local terms energy: -134.905027 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -40.142 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -506.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683765 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.855 local terms energy: -125.952089 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -471.193859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.193859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113512 (E_RNA) where: Base-Base interactions energy: -348.596 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.159 local terms energy: -124.359023 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -596.744143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888451 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.005 local terms energy: -158.461327 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.872 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.897324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194662 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.507757 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -553.486924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104140 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -150.409 Base-Backbone interact. energy: 1.764 local terms energy: -141.920728 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.306742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609770 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.575 local terms energy: -157.367248 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -536.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031680 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.004 local terms energy: -138.813466 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -40.996 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -520.205608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340235 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -134.912 Base-Backbone interact. energy: 3.715 local terms energy: -136.554319 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -490.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396742 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.196 local terms energy: -120.421467 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -496.555555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.820610 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.094 local terms energy: -134.048822 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -493.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703635 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -138.507 Base-Backbone interact. energy: 0.744 local terms energy: -126.494958 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 4.753 (S_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: 189 Temperature: 1.350000 Total energy: -486.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339533 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.209 local terms energy: -119.654397 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -34.904 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: 190 Temperature: 0.900000 Total energy: -605.947168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055586 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -161.792490 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.270640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433236 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.914193 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -588.086580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200103 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.009 local terms energy: -158.602338 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -539.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133614 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.412 local terms energy: -149.150009 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -39.656 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -538.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320892 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -144.449 Base-Backbone interact. energy: 1.662 local terms energy: -148.536879 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -525.638569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.638569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058746 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -145.900 Base-Backbone interact. energy: 3.879 local terms energy: -141.982707 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.073 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -507.464388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.743944 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -129.807 Base-Backbone interact. energy: 1.970 local terms energy: -142.418285 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -483.696791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991586 (E_RNA) where: Base-Base interactions energy: -361.238 where: short stacking energy: -132.363 Base-Backbone interact. energy: 0.296 local terms energy: -126.050402 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -500.328484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417098 (E_RNA) where: Base-Base interactions energy: -372.970 where: short stacking energy: -135.864 Base-Backbone interact. energy: 0.417 local terms energy: -128.864043 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -485.301778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811422 (E_RNA) where: Base-Base interactions energy: -362.917 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.508 local terms energy: -126.387063 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.038686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141489 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.001 local terms energy: -169.632745 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.185 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -600.296027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622102 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.000 local terms energy: -167.942785 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -592.375717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047635 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.042 local terms energy: -157.781207 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -538.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322867 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -139.942 Base-Backbone interact. energy: 1.404 local terms energy: -147.842856 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -39.355 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -537.391761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.953360 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.349 local terms energy: -134.444194 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -35.764 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -521.579382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935770 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.857 local terms energy: -139.507312 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -40.234 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -519.588134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.588134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930592 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -136.742 Base-Backbone interact. energy: 0.492 local terms energy: -150.992525 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.652011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667612 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.594 local terms energy: -132.568918 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -40.410 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -491.120112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.009799 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.074 local terms energy: -130.395809 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492608 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -138.002 Base-Backbone interact. energy: 3.377 local terms energy: -117.812391 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 1.288 (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: 192 Temperature: 0.900000 Total energy: -606.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833146 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.002 local terms energy: -168.221388 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -48.919 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.676200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908064 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.041 local terms energy: -167.958986 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -589.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549829 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.488 local terms energy: -166.895481 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.297 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -544.962555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759263 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -137.032 Base-Backbone interact. energy: 0.395 local terms energy: -160.752565 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -38.397 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -526.458521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.458521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480737 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -146.695 Base-Backbone interact. energy: 1.002 local terms energy: -134.073027 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.822 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -541.893577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.893577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465125 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -152.761 Base-Backbone interact. energy: 1.247 local terms energy: -136.751709 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -43.391 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -506.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.329830 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.834 local terms energy: -136.826872 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 4.197 (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: 192 Temperature: 1.250000 Total energy: -509.364870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176718 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.534 local terms energy: -140.460803 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -498.045012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.045012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847702 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.388 local terms energy: -128.865867 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -464.108847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.634358 (E_RNA) where: Base-Base interactions energy: -343.478 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.617 local terms energy: -123.539890 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.789523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077915 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.588 local terms energy: -166.905748 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.910872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213874 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.279 local terms energy: -166.240020 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.237 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410772 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.538136 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -50.440 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -541.390591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830229 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -144.306 Base-Backbone interact. energy: 1.224 local terms energy: -138.992782 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.079 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -528.644394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111673 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.710 local terms energy: -135.512640 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -536.668021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207923 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.388 local terms energy: -141.486160 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.861 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.574511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373417 (E_RNA) where: Base-Base interactions energy: -385.012 where: short stacking energy: -142.186 Base-Backbone interact. energy: 1.258 local terms energy: -146.620058 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -500.793977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.055049 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -137.677 Base-Backbone interact. energy: 0.290 local terms energy: -134.629667 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.583568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.583568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.530163 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.880 local terms energy: -124.924989 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -449.110880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274198 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -122.070 Base-Backbone interact. energy: -0.152 local terms energy: -113.762994 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 5.163 (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: 194 Temperature: 0.900000 Total energy: -607.194901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368940 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.122 local terms energy: -167.924833 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.243152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.243152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283193 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.596297 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.717925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840405 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.007 local terms energy: -151.835181 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -534.185424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.185424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881428 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -145.434 Base-Backbone interact. energy: 1.050 local terms energy: -134.871822 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -38.536 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -519.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033626 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -143.443 Base-Backbone interact. energy: 0.039 local terms energy: -137.488298 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -529.521565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.521565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450604 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.347 local terms energy: -146.744842 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -496.838594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.253542 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.263 local terms energy: -137.629314 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.597 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.512361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.512361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220858 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -136.336 Base-Backbone interact. energy: 0.378 local terms energy: -130.238632 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.708 (S_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: 194 Temperature: 1.300000 Total energy: -504.089114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.927629 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -134.560 Base-Backbone interact. energy: 0.103 local terms energy: -140.310928 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.839 (S_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: 194 Temperature: 1.350000 Total energy: -445.280142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.280142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.509111 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.161 local terms energy: -120.982644 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.627996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886346 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.000 local terms energy: -171.595239 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -594.960829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156729 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.075 local terms energy: -167.807938 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -49.958 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -591.355963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596010 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.246786 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -546.690625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.690625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240333 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -147.075 Base-Backbone interact. energy: 2.149 local terms energy: -147.596268 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -41.660 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -533.238667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601382 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.202 local terms energy: -141.250087 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -520.927063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272156 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.245 local terms energy: -140.495816 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -525.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012543 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -145.812 Base-Backbone interact. energy: 0.979 local terms energy: -131.843425 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -36.558 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -493.407526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.407526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997508 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.461 local terms energy: -130.151253 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -494.090698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.754156 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -142.021 Base-Backbone interact. energy: -1.224 local terms energy: -116.847425 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.663 (S_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: 195 Temperature: 1.350000 Total energy: -441.140790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.140790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081859 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -124.876 Base-Backbone interact. energy: 0.401 local terms energy: -103.973847 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282659 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.000 local terms energy: -167.684181 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.206 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.003101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137807 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.002 local terms energy: -161.727986 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.376 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -539.608012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929447 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -151.086 Base-Backbone interact. energy: -1.546 local terms energy: -133.660097 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -581.529845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920094 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.239 local terms energy: -162.097841 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.178 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -549.490998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914369 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.129 local terms energy: -154.494443 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -532.028118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.702412 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.763 local terms energy: -134.176923 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -505.445405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505415 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -137.507 Base-Backbone interact. energy: 2.315 local terms energy: -136.693773 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -498.127196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.127196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582980 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -137.058 Base-Backbone interact. energy: 0.713 local terms energy: -131.757113 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -484.995699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.995699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.784802 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.330 local terms energy: -134.267393 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 3.789 (S_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: 196 Temperature: 1.350000 Total energy: -481.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992056 (E_RNA) where: Base-Base interactions energy: -360.907 where: short stacking energy: -127.940 Base-Backbone interact. energy: -1.227 local terms energy: -122.858166 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -593.840130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150206 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.123 local terms energy: -149.523695 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.960 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.891800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038634 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.665889 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.874 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -546.187786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703651 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.789 local terms energy: -147.418449 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -537.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.703556 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -140.544 Base-Backbone interact. energy: -1.261 local terms energy: -145.030379 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -573.864031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529819 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.855053 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -539.397632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032481 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -149.471 Base-Backbone interact. energy: 1.712 local terms energy: -149.289633 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -40.186 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -512.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968441 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.050 local terms energy: -133.207675 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.787 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -484.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012921 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.007 local terms energy: -139.054662 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -491.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882330 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -136.466 Base-Backbone interact. energy: -1.343 local terms energy: -120.979093 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.602836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.602836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215798 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.617 local terms energy: -130.994969 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 4.613 (S_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: 198 Temperature: 0.900000 Total energy: -607.010446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140504 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.000 local terms energy: -163.628099 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.392 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103195 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.010 local terms energy: -160.126341 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.038 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -547.480342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560957 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -150.313 Base-Backbone interact. energy: 1.636 local terms energy: -139.867042 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -538.615759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222739 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.067 local terms energy: -145.934384 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -41.029 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -573.833619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.833619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221245 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.265244 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -524.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554773 (E_RNA) where: Base-Base interactions energy: -391.174 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.758 local terms energy: -132.622891 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -486.953783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.953783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.761137 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.664 local terms energy: -128.482241 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 2.807 (S_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: 198 Temperature: 1.250000 Total energy: -502.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248787 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -138.910 Base-Backbone interact. energy: 1.816 local terms energy: -134.571931 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.917 (S_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: 198 Temperature: 1.300000 Total energy: -502.109036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721295 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -140.843 Base-Backbone interact. energy: 1.882 local terms energy: -129.610756 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -482.422802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.422802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862975 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -123.220 Base-Backbone interact. energy: -1.041 local terms energy: -122.935485 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -600.380253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579777 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.005 local terms energy: -160.870582 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -584.246275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736439 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.931815 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.881 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -553.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220171 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.567 local terms energy: -146.832636 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.467 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.418133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752626 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.011 local terms energy: -158.014711 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -520.552912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.559356 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -134.978 Base-Backbone interact. energy: 1.563 local terms energy: -144.756232 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -503.206898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373425 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.150 local terms energy: -137.413300 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253045 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -145.280 Base-Backbone interact. energy: 1.067 local terms energy: -128.008748 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.785 (S_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: 199 Temperature: 1.250000 Total energy: -507.949800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.949800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608630 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -138.541 Base-Backbone interact. energy: -1.998 local terms energy: -129.534341 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -35.780 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -487.027409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.669056 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.960 local terms energy: -118.995111 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.642 (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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -483.484868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.484868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395048 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.831 local terms energy: -113.713701 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 2.910 (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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729633 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.003 local terms energy: -154.677934 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -593.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521432 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.002 local terms energy: -153.606472 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311156 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.003 local terms energy: -161.511851 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.697 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -539.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825481 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.340 local terms energy: -143.671505 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -39.908 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: 200 Temperature: 1.100000 Total energy: -524.759101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328753 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.398 local terms energy: -132.344126 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 2.570 (S_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: 200 Temperature: 1.150000 Total energy: -485.226541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870330 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.820 local terms energy: -115.614767 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 4.644 (S_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: 200 Temperature: 1.200000 Total energy: -510.395115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.353923 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -137.415 Base-Backbone interact. energy: -1.523 local terms energy: -128.633733 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -505.342159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616910 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -139.465 Base-Backbone interact. energy: 0.669 local terms energy: -136.678745 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -37.328 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.314372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954728 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -130.329 Base-Backbone interact. energy: -1.181 local terms energy: -125.417840 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -34.501 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -478.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.315373 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -134.472 Base-Backbone interact. energy: 0.494 local terms energy: -122.621357 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -41.119 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -601.777507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245377 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.042 local terms energy: -164.053581 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -591.177976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378325 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.003 local terms energy: -159.874605 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.083302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318902 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.365081 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -547.540483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176307 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -138.989 Base-Backbone interact. energy: -1.151 local terms energy: -142.957685 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.076 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -533.200929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.200929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501298 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -146.789 Base-Backbone interact. energy: 1.633 local terms energy: -138.654303 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 2.300 (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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -527.496708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772569 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.515 local terms energy: -127.069539 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.276 (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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -470.490247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.490247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.967159 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.270 local terms energy: -132.226985 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -503.030657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.030657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288305 (E_RNA) where: Base-Base interactions energy: -377.902 where: short stacking energy: -137.338 Base-Backbone interact. energy: -1.144 local terms energy: -126.242400 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -477.265454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203659 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.403 local terms energy: -121.373185 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.938 (S_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: 201 Temperature: 1.350000 Total energy: -481.162288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.162288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.383132 (E_RNA) where: Base-Base interactions energy: -346.655 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.786 local terms energy: -134.942057 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.216071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602382 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.000 local terms energy: -164.189435 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.927191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057990 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.815549 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.215 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -585.283849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711568 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.123 local terms energy: -153.824748 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.258 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -553.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218621 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -147.110 Base-Backbone interact. energy: 1.546 local terms energy: -154.637276 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.241 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -536.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166917 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.983 local terms energy: -133.534021 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -35.466 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -511.448986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600311 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -139.453 Base-Backbone interact. energy: 1.680 local terms energy: -135.848076 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -511.622088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739073 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -140.361 Base-Backbone interact. energy: 2.210 local terms energy: -136.581949 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -40.135 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -494.057929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892069 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.565 local terms energy: -123.087871 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 3.834 (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: 202 Temperature: 1.300000 Total energy: -474.089081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870207 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.032 local terms energy: -122.420460 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -501.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.593105 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -136.068 Base-Backbone interact. energy: 2.099 local terms energy: -133.141719 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.200 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -603.912428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431754 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.004 local terms energy: -163.849259 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.117 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -595.132773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237109 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.010 local terms energy: -163.133776 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.091 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: 203 Temperature: 1.000000 Total energy: -588.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452902 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.002 local terms energy: -156.504015 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.439 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: 203 Temperature: 1.050000 Total energy: -537.866978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573545 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -139.601 Base-Backbone interact. energy: 0.024 local terms energy: -145.355135 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -525.389402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844532 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.646 local terms energy: -150.310129 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -38.333 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -510.564870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684511 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -137.264 Base-Backbone interact. energy: 0.800 local terms energy: -134.451077 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -38.691 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -496.722918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459855 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -132.873 Base-Backbone interact. energy: 1.793 local terms energy: -137.532110 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -490.463229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087978 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.159 local terms energy: -129.475896 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 2.625 (S_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: 203 Temperature: 1.300000 Total energy: -497.666358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529250 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.101 local terms energy: -131.524213 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -493.187484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593188 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -138.936 Base-Backbone interact. energy: 1.890 local terms energy: -122.626053 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.406 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -602.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489711 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.280 local terms energy: -164.970524 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099909 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.128 local terms energy: -174.008849 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.208 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -544.729402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337950 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.354 local terms energy: -144.631680 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805802 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.005 local terms energy: -163.737829 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.515 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -523.393973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341997 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.189 local terms energy: -138.714620 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -34.815 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -494.385944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495211 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.814 local terms energy: -129.707876 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -531.166660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194085 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.532 local terms energy: -154.036071 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -483.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346043 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -131.983 Base-Backbone interact. energy: -1.967 local terms energy: -135.414718 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.794 (S_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: 204 Temperature: 1.300000 Total energy: -492.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202136 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.903 local terms energy: -128.436197 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -492.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.201213 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -135.644 Base-Backbone interact. energy: 3.123 local terms energy: -129.736478 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.428 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: 205 Temperature: 0.900000 Total energy: -603.333451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479598 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.287 local terms energy: -164.118000 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.925 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.559083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977625 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.000 local terms energy: -162.354220 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.005 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -545.671496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054855 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.448 local terms energy: -146.871234 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -581.524283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773389 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -158.068639 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -534.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.392224 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -145.549 Base-Backbone interact. energy: 0.707 local terms energy: -133.272326 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -532.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213586 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.657 local terms energy: -147.208169 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -500.302130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.910113 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -142.967 Base-Backbone interact. energy: 3.476 local terms energy: -128.005986 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -515.910969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670039 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.504 local terms energy: -131.607292 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -475.394375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280258 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -130.672 Base-Backbone interact. energy: 1.409 local terms energy: -128.030774 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -487.450958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.450958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.533472 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -139.506 Base-Backbone interact. energy: 0.415 local terms energy: -110.766805 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.579134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684492 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.002 local terms energy: -169.822945 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -588.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981216 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.014 local terms energy: -153.347933 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.389 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -590.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282472 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.610699 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.958 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -543.768684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270348 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -151.231 Base-Backbone interact. energy: 1.532 local terms energy: -141.201812 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -542.469935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808034 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.070 local terms energy: -141.881671 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -37.783 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -531.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096792 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -149.984 Base-Backbone interact. energy: -1.111 local terms energy: -136.261748 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -508.958960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987279 (E_RNA) where: Base-Base interactions energy: -383.910 where: short stacking energy: -138.166 Base-Backbone interact. energy: 4.902 local terms energy: -137.140896 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -503.235441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.196035 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.127 local terms energy: -127.280782 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -487.419253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.419253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.767685 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -128.270 Base-Backbone interact. energy: 0.058 local terms energy: -129.133676 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 4.348 (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: 206 Temperature: 1.350000 Total energy: -485.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.716770 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.217 local terms energy: -127.135139 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -605.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.430388 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.002 local terms energy: -167.648258 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -51.460 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -599.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284813 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -167.423 Base-Backbone interact. energy: 0.468 local terms energy: -161.499365 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -585.986228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815945 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.003 local terms energy: -164.449607 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -545.597549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783436 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -151.606 Base-Backbone interact. energy: 0.024 local terms energy: -138.613180 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -550.254167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473167 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.822 local terms energy: -153.198086 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -39.470 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -524.857955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.857955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315327 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.475 local terms energy: -149.875569 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 3.457 (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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -504.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.599328 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -138.731 Base-Backbone interact. energy: 1.015 local terms energy: -127.598964 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -37.838 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -500.156707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.156707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.130653 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -132.075 Base-Backbone interact. energy: -1.133 local terms energy: -133.823477 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.974 (S_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: 207 Temperature: 1.300000 Total energy: -495.573666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865782 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -135.751 Base-Backbone interact. energy: 5.548 local terms energy: -136.587649 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. 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: -461.758053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.758053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828550 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.165 local terms energy: -120.529749 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -599.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756053 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.246 local terms energy: -162.256602 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.976350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308401 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.001 local terms energy: -169.237302 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -51.498 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.729650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124422 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.244 local terms energy: -150.964845 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.044 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -547.473075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618024 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -151.464 Base-Backbone interact. energy: 0.556 local terms energy: -144.182792 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -545.373576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068669 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.504 local terms energy: -152.482064 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -523.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100291 (E_RNA) where: Base-Base interactions energy: -387.150 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.319 local terms energy: -137.812696 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.523 (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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -519.851950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948173 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -144.301 Base-Backbone interact. energy: 2.243 local terms energy: -142.458899 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -501.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.992990 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -143.141 Base-Backbone interact. energy: 2.980 local terms energy: -132.441756 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -43.430 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -483.872625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.872625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602114 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.264 local terms energy: -133.444724 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -463.843924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.843924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461567 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -139.615 Base-Backbone interact. energy: 4.112 local terms energy: -114.054469 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 3.618 (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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -596.710653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957660 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.002 local terms energy: -164.504385 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.712140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081085 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.156 local terms energy: -166.246270 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.505 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -594.683662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790649 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.002 local terms energy: -166.968808 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -557.491343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699495 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -148.754 Base-Backbone interact. energy: -1.469 local terms energy: -141.298229 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -536.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057637 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -147.486 Base-Backbone interact. energy: 2.800 local terms energy: -143.018226 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -517.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740360 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -137.501 Base-Backbone interact. energy: 1.516 local terms energy: -137.650574 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.783 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -513.815300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.815300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947110 (E_RNA) where: Base-Base interactions energy: -379.459 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.873 local terms energy: -140.385116 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -488.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.114860 (E_RNA) where: Base-Base interactions energy: -365.146 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.060 local terms energy: -126.909497 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.368596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295565 (E_RNA) where: Base-Base interactions energy: -377.231 where: short stacking energy: -134.805 Base-Backbone interact. energy: 1.493 local terms energy: -123.557713 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.443 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -461.564200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.564200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.163063 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -125.068 Base-Backbone interact. energy: 0.271 local terms energy: -122.847944 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -604.397923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.595869 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.697 local terms energy: -166.052072 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.681 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -588.112909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294099 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.002 local terms energy: -158.646087 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.082 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -554.549042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.549042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589831 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -147.125 Base-Backbone interact. energy: 2.654 local terms energy: -154.219124 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -578.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274352 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.001 local terms energy: -153.356069 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -538.125666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448711 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -144.678 Base-Backbone interact. energy: 0.555 local terms energy: -138.225251 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -532.848920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132203 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -149.377 Base-Backbone interact. energy: 2.272 local terms energy: -135.620688 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -41.487 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -513.888085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.888085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176753 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -146.493 Base-Backbone interact. energy: 6.476 local terms energy: -129.981929 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -492.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.157641 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -124.484 Base-Backbone interact. energy: 1.699 local terms energy: -131.986490 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -34.749 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -505.780457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851522 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.490 local terms energy: -137.631989 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -462.795028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.795028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488526 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.256 local terms energy: -119.359442 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -597.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769217 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.004 local terms energy: -159.817947 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -52.003 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -590.495234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752668 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.239 local terms energy: -158.974942 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -547.456786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.373657 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -151.239 Base-Backbone interact. energy: 2.370 local terms energy: -146.011992 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.943576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273206 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.000 local terms energy: -149.586880 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.121 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -534.302920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.827517 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -146.263 Base-Backbone interact. energy: 3.695 local terms energy: -145.294865 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -521.228036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544388 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -145.119 Base-Backbone interact. energy: 4.169 local terms energy: -132.251206 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.778 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -511.661618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589355 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.736 local terms energy: -128.358191 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -500.956901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997769 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.527 local terms energy: -132.521099 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -487.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860332 (E_RNA) where: Base-Base interactions energy: -371.601 where: short stacking energy: -140.682 Base-Backbone interact. energy: 0.847 local terms energy: -120.105755 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -474.499298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.056471 (E_RNA) where: Base-Base interactions energy: -346.338 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.572 local terms energy: -130.146532 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.773122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954264 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.281 local terms energy: -164.467389 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.685 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -587.605300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888219 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.002 local terms energy: -157.137513 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.487 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -581.211690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716929 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.007 local terms energy: -154.453308 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.826 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -537.774044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427304 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -149.006 Base-Backbone interact. energy: 0.133 local terms energy: -138.277557 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -42.053 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.373658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936180 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.501 local terms energy: -146.736331 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -535.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584020 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -130.335 Base-Backbone interact. energy: 2.303 local terms energy: -144.079746 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.552 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -495.284432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.703278 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.067 local terms energy: -129.232774 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -36.081 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.763298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.042702 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -132.530 Base-Backbone interact. energy: 1.215 local terms energy: -138.896606 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 6.279 (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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -502.743590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194473 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.249 local terms energy: -121.585590 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.451 (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: 212 Temperature: 1.350000 Total energy: -454.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.050174 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -131.292 Base-Backbone interact. energy: 0.580 local terms energy: -113.926051 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -599.758412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833226 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.001 local terms energy: -168.193977 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.176 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: 213 Temperature: 0.950000 Total energy: -591.896402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635530 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.000 local terms energy: -158.988847 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.934 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.809312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927063 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.798463 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -552.561647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764993 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -146.557 Base-Backbone interact. energy: 0.017 local terms energy: -143.802174 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -39.206 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -544.088791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905810 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -146.952 Base-Backbone interact. energy: -1.399 local terms energy: -152.246094 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.525 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -538.244602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.244602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.532061 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -156.432 Base-Backbone interact. energy: 1.128 local terms energy: -138.600545 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -510.189545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505469 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -142.348 Base-Backbone interact. energy: 1.459 local terms energy: -138.729857 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 5.316 (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: 213 Temperature: 1.250000 Total energy: -498.990371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.990371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756330 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.143 local terms energy: -126.227169 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -500.962233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.950434 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.144 local terms energy: -141.408923 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -446.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.023406 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.429 local terms energy: -126.677735 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -597.188459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311703 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -158.331057 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -598.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338291 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.000 local terms energy: -157.401629 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.804 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: 214 Temperature: 1.000000 Total energy: -602.631589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728892 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.172 local terms energy: -167.774647 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -52.045 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -546.509774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.509774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414914 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -156.136 Base-Backbone interact. energy: 0.376 local terms energy: -133.629491 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -42.268 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -531.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.506991 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -150.083 Base-Backbone interact. energy: 7.631 local terms energy: -135.823414 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -523.040035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.040035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456498 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -136.098 Base-Backbone interact. energy: 0.109 local terms energy: -143.252818 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -512.440439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050351 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.143 local terms energy: -130.365030 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 1.610 (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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.007180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679488 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -130.932 Base-Backbone interact. energy: 1.044 local terms energy: -127.658754 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 2.672 (S_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: 214 Temperature: 1.300000 Total energy: -483.810204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.162781 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.736 local terms energy: -125.769719 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 5.353 (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: 214 Temperature: 1.350000 Total energy: -445.941010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.659452 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -131.320 Base-Backbone interact. energy: 0.944 local terms energy: -127.059132 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.584666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311268 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.000 local terms energy: -161.939716 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.258 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -598.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.521046 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.000 local terms energy: -163.617780 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.553 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -602.945128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462499 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.005 local terms energy: -160.771713 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -552.291494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924301 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.466 local terms energy: -151.912844 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -41.743 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -526.665918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.665918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277844 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -135.755 Base-Backbone interact. energy: 3.687 local terms energy: -143.186150 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -507.480842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.013524 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.046 local terms energy: -130.460918 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -521.853508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810929 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -144.904 Base-Backbone interact. energy: 5.364 local terms energy: -137.286580 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.957 (S_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: 215 Temperature: 1.250000 Total energy: -502.771748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419775 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -140.124 Base-Backbone interact. energy: 1.908 local terms energy: -138.994434 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 5.648 (S_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: -484.705994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.583753 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -134.262 Base-Backbone interact. energy: 1.879 local terms energy: -124.653101 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 5.878 (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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -448.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.041307 (E_RNA) where: Base-Base interactions energy: -323.927 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.390 local terms energy: -127.724526 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.855812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173982 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.004 local terms energy: -162.914453 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -594.260754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363683 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.631 local terms energy: -163.000280 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -589.236175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507103 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.247 local terms energy: -158.826795 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -543.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405316 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -149.107 Base-Backbone interact. energy: 0.808 local terms energy: -137.820321 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -41.851 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -498.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121156 (E_RNA) where: Base-Base interactions energy: -360.999 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.402 local terms energy: -139.719799 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. 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: -522.877655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129592 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.806 local terms energy: -137.274783 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 1.252 (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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -521.137009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.508758 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.407 local terms energy: -126.370523 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -503.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571316 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -133.050 Base-Backbone interact. energy: 1.210 local terms energy: -147.442913 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 6.811 (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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -427.366215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.366215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.948953 (E_RNA) where: Base-Base interactions energy: -322.485 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.318 local terms energy: -112.146565 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 7.583 (S_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: -484.112461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.741341 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -134.916 Base-Backbone interact. energy: 1.472 local terms energy: -137.616052 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.407766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798311 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.000 local terms energy: -163.952944 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -590.483221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522993 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.861923 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.790 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868003 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.574 local terms energy: -158.032644 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -545.075180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.602942 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -147.173 Base-Backbone interact. energy: 3.976 local terms energy: -143.487107 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -519.070934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198311 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -134.424 Base-Backbone interact. energy: 1.373 local terms energy: -140.430225 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 2.127 (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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -513.345891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.259499 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.624 local terms energy: -127.106622 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -506.152022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.152022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282601 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -135.669 Base-Backbone interact. energy: 3.062 local terms energy: -137.120285 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -504.470374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030369 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.442 local terms energy: -140.307720 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 2.560 (S_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: -430.746326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.746326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.268909 (E_RNA) where: Base-Base interactions energy: -315.082 where: short stacking energy: -123.531 Base-Backbone interact. energy: 0.339 local terms energy: -123.526076 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 7.523 (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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -469.477775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.477775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001879 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.058 local terms energy: -111.605745 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.524 (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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.326784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.326784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365136 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.280 local terms energy: -168.634280 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -596.125176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528997 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.289 local terms energy: -159.136872 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -597.851027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038132 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.005 local terms energy: -156.427062 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -540.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703689 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -147.970 Base-Backbone interact. energy: 3.619 local terms energy: -139.547449 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -533.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.743251 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -145.020 Base-Backbone interact. energy: 0.248 local terms energy: -136.452524 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -511.861281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245212 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.318 local terms energy: -138.042271 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -503.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131779 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.585 local terms energy: -122.723871 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -501.517531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694838 (E_RNA) where: Base-Base interactions energy: -373.505 where: short stacking energy: -141.914 Base-Backbone interact. energy: 2.304 local terms energy: -134.493852 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 4.177 (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: 218 Temperature: 1.300000 Total energy: -428.765140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.765140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.080433 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -117.778 Base-Backbone interact. energy: 1.435 local terms energy: -117.531594 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 5.315 (S_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: 218 Temperature: 1.350000 Total energy: -486.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914332 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -125.829 Base-Backbone interact. energy: 0.176 local terms energy: -140.266045 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.783306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924668 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.044 local terms energy: -162.036706 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.638048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958203 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.239 local terms energy: -162.931869 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.379598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759904 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.241 local terms energy: -165.492430 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -539.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373508 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.682 local terms energy: -146.204747 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.277 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -530.248593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217684 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -152.767 Base-Backbone interact. energy: 1.337 local terms energy: -139.203168 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -39.443 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -522.271652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.897941 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.085 local terms energy: -144.599163 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -507.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823241 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.059 local terms energy: -131.839373 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -505.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.714371 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -136.002 Base-Backbone interact. energy: -1.187 local terms energy: -140.876250 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 3.606 (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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -462.127104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.127104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368930 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.764 local terms energy: -126.867884 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -476.966320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.449147 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -135.806 Base-Backbone interact. energy: 0.251 local terms energy: -120.830098 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.073 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.866126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254911 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -166.692918 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970922 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.453 local terms energy: -160.956776 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -550.130616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550916 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -145.959 Base-Backbone interact. energy: 2.470 local terms energy: -146.231667 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -40.007 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -580.533376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078348 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.123 local terms energy: -156.583421 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.366 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -526.742853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159993 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -145.869 Base-Backbone interact. energy: 1.678 local terms energy: -142.404355 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 3.417 (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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -531.149238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.277228 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -148.805 Base-Backbone interact. energy: 6.781 local terms energy: -140.910459 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -41.169 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -507.378122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.710445 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -143.297 Base-Backbone interact. energy: 2.441 local terms energy: -128.947509 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -490.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.789052 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.532 local terms energy: -125.959635 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -456.489152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.489152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.667559 (E_RNA) where: Base-Base interactions energy: -342.821 where: short stacking energy: -126.699 Base-Backbone interact. energy: 0.825 local terms energy: -116.671788 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 2.178 (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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -474.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.481582 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -128.590 Base-Backbone interact. energy: -1.426 local terms energy: -113.591478 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 5.406 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.886042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076288 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.004 local terms energy: -170.223042 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -52.654 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.295586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445379 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.000 local terms energy: -153.999857 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -545.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561366 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -139.698 Base-Backbone interact. energy: 2.527 local terms energy: -148.911057 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.892 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -579.368165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716871 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.002 local terms energy: -162.396385 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.690 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -517.741658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.067263 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.999 local terms energy: -144.478484 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -515.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857563 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -139.714 Base-Backbone interact. energy: 1.848 local terms energy: -140.628993 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -524.561918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.561918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163516 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -149.134 Base-Backbone interact. energy: 3.161 local terms energy: -133.849073 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.602 (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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -510.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.925640 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.265 local terms energy: -136.971145 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -461.983147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531626 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -125.035 Base-Backbone interact. energy: 0.234 local terms energy: -118.944855 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 2.548 (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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -482.648328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.648328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.668977 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -135.654 Base-Backbone interact. energy: 0.512 local terms energy: -122.440694 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 2.021 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -596.498335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887158 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.001 local terms energy: -162.559191 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.352 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.656167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738901 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.002 local terms energy: -166.229874 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -50.362 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: 222 Temperature: 1.000000 Total energy: -591.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896072 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.003 local terms energy: -155.561079 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.255 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -531.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259469 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.503 local terms energy: -137.179092 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 1.540 (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: 222 Temperature: 1.100000 Total energy: -522.755280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.755280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191098 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.640 local terms energy: -146.587884 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -503.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.973610 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.142 local terms energy: -135.832037 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -516.452768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163018 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -136.389 Base-Backbone interact. energy: 6.495 local terms energy: -136.653280 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -40.141 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -493.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189997 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -134.097 Base-Backbone interact. energy: 1.916 local terms energy: -131.090001 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -496.545294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093537 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.969 local terms energy: -129.398465 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -38.743 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: 222 Temperature: 1.350000 Total energy: -462.062323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580404 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -128.002 Base-Backbone interact. energy: 4.235 local terms energy: -117.337719 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.061838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252625 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.001 local terms energy: -160.025656 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.499123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979373 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.000 local terms energy: -165.555085 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.210 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003629 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.011 local terms energy: -160.866153 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.061 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -536.115402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979030 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -148.475 Base-Backbone interact. energy: 2.435 local terms energy: -144.532118 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.864 (S_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: 223 Temperature: 1.100000 Total energy: -517.251078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.251078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316609 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.174 local terms energy: -143.256568 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -532.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837382 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -143.609 Base-Backbone interact. energy: 4.941 local terms energy: -139.565058 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -493.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674850 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.964 local terms energy: -121.039897 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -501.062712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.426606 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.604 local terms energy: -140.482208 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -494.507485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.507485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785113 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.632 local terms energy: -135.007870 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 4.278 (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: 223 Temperature: 1.350000 Total energy: -464.777177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.777177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171370 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -121.229 Base-Backbone interact. energy: 1.864 local terms energy: -128.078768 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696329 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.005 local terms energy: -164.195276 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566237 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -162.107046 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.273 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -588.812114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179383 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.008 local terms energy: -155.603953 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.630 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -542.260190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922424 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -150.895 Base-Backbone interact. energy: 0.898 local terms energy: -143.790665 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.140 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -539.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.659777 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.581 local terms energy: -148.694943 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.117 (S_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: 224 Temperature: 1.150000 Total energy: -517.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922586 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -132.849 Base-Backbone interact. energy: 1.531 local terms energy: -141.912526 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -36.005 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -498.784417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453030 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.364 local terms energy: -123.776042 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 3.669 (S_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: 224 Temperature: 1.250000 Total energy: -499.292195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812570 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.194 local terms energy: -130.905926 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 2.520 (S_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: 224 Temperature: 1.300000 Total energy: -501.665656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.234907 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.063 local terms energy: -127.322596 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -459.053119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.053119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.010572 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.026 local terms energy: -113.997735 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 5.957 (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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -603.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618539 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -166.479112 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.155 (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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -596.064151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258365 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.280 local terms energy: -163.131264 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190833 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.015 local terms energy: -157.562181 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -543.703397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.144013 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -144.648 Base-Backbone interact. energy: 0.921 local terms energy: -151.093380 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -532.899190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365568 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.846 local terms energy: -147.119071 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.466 (S_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: 225 Temperature: 1.150000 Total energy: -508.596390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423870 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.055 local terms energy: -132.586449 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -36.508 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -492.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.166016 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -138.555 Base-Backbone interact. energy: 2.081 local terms energy: -119.024164 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -36.706 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.903802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.903802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332193 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -140.353 Base-Backbone interact. energy: 0.027 local terms energy: -136.417592 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -487.194000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327769 (E_RNA) where: Base-Base interactions energy: -359.914 where: short stacking energy: -130.105 Base-Backbone interact. energy: 4.863 local terms energy: -134.322665 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -467.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071529 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.435 local terms energy: -126.804172 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 5.081 (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: 226 Temperature: 0.900000 Total energy: -599.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719109 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.556 local terms energy: -165.845353 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -50.325 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -598.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332469 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.000 local terms energy: -161.242385 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -586.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506223 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.059445 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -546.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445361 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -147.397 Base-Backbone interact. energy: 1.262 local terms energy: -146.764790 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.980 (S_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: -534.098495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545114 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.304 local terms energy: -142.334900 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -504.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.121000 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -128.380 Base-Backbone interact. energy: 2.183 local terms energy: -147.039515 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -521.781677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466003 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.237 local terms energy: -141.875295 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -490.273826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.273826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296244 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.293 local terms energy: -135.897350 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -523.184366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958628 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.133 local terms energy: -140.279590 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.990 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -460.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.033024 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -127.607 Base-Backbone interact. energy: 0.039 local terms energy: -126.291006 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.368 (S_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: 227 Temperature: 0.900000 Total energy: -595.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856391 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.174 local terms energy: -161.089805 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -592.711760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766287 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.130 local terms energy: -157.522637 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -587.357158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503944 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.003 local terms energy: -158.318195 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.459 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -536.931355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983499 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -140.105 Base-Backbone interact. energy: 0.436 local terms energy: -136.498016 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.260 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -529.627295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099963 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.380 local terms energy: -148.394552 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -524.529168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.529168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224875 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -140.511 Base-Backbone interact. energy: 2.217 local terms energy: -142.249263 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -508.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240420 (E_RNA) where: Base-Base interactions energy: -361.162 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.403 local terms energy: -150.675648 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -497.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246257 (E_RNA) where: Base-Base interactions energy: -362.750 where: short stacking energy: -132.861 Base-Backbone interact. energy: 2.095 local terms energy: -139.592035 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 2.875 (S_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: 227 Temperature: 1.300000 Total energy: -484.947717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.947717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280287 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.651 local terms energy: -127.219791 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -482.620864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.620864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005915 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.246 local terms energy: -125.625717 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 2.385 (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: 228 Temperature: 0.900000 Total energy: -604.623258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862007 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.001 local terms energy: -164.457389 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337258 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.000 local terms energy: -161.008250 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.719 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -592.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519946 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.000 local terms energy: -163.520411 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -547.355579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683816 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -142.789 Base-Backbone interact. energy: 1.934 local terms energy: -149.186878 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -39.660 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -523.683578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.683578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364689 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -149.792 Base-Backbone interact. energy: 1.352 local terms energy: -128.807687 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -509.537630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386682 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.889 local terms energy: -134.355917 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -511.537202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528835 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.239 local terms energy: -138.235836 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 3.992 (S_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: 228 Temperature: 1.250000 Total energy: -492.968734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400297 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.737 local terms energy: -125.432374 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.432 (S_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: 228 Temperature: 1.300000 Total energy: -475.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431389 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.203 local terms energy: -118.787545 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 6.620 (S_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: 228 Temperature: 1.350000 Total energy: -477.247278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564564 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -141.647 Base-Backbone interact. energy: 1.609 local terms energy: -110.581296 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.264325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411556 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.003 local terms energy: -167.996530 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071473 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.003 local terms energy: -158.888718 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -607.411282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626064 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.004 local terms energy: -166.503729 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -545.310079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449049 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.086 local terms energy: -147.556634 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -539.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022130 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -146.361 Base-Backbone interact. energy: 5.016 local terms energy: -140.779525 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -37.627 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -521.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237592 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -137.853 Base-Backbone interact. energy: 0.234 local terms energy: -136.906428 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -497.595303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.595303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.470389 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -127.910 Base-Backbone interact. energy: -0.507 local terms energy: -130.280095 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.936 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -508.930005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.930005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429785 (E_RNA) where: Base-Base interactions energy: -367.465 where: short stacking energy: -132.696 Base-Backbone interact. energy: 0.302 local terms energy: -146.266805 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -487.903615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646918 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.252 local terms energy: -130.443433 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 5.743 (S_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: 229 Temperature: 1.350000 Total energy: -470.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.444772 (E_RNA) where: Base-Base interactions energy: -341.693 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.739 local terms energy: -132.012839 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -596.839391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348203 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.005 local terms energy: -163.997886 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.488 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.672026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080548 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.344730 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.793 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -591.561599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883876 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.124 local terms energy: -160.921201 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.362 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -542.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727869 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.010 local terms energy: -149.313683 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -543.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349848 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -151.348 Base-Backbone interact. energy: 3.256 local terms energy: -147.212982 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -534.443559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048763 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -142.184 Base-Backbone interact. energy: 2.528 local terms energy: -149.516237 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.171 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -512.436006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484907 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.462 local terms energy: -125.943842 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.951 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -491.602440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254826 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -127.291 Base-Backbone interact. energy: 0.619 local terms energy: -122.549408 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -492.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775032 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.278 local terms energy: -127.752875 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -493.661690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442559 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -141.599 Base-Backbone interact. energy: 0.602 local terms energy: -120.629121 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815072 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -170.431839 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -53.316 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -588.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806015 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.001 local terms energy: -146.176551 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.149365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332807 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -159.642 Base-Backbone interact. energy: 1.424 local terms energy: -168.945439 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.169 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.326237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709404 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -152.752 Base-Backbone interact. energy: 1.085 local terms energy: -147.370496 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -550.308250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577288 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -146.471 Base-Backbone interact. energy: 1.045 local terms energy: -146.848690 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -42.022 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -519.822650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.402826 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.859 local terms energy: -128.322346 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.063379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218075 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.296 local terms energy: -136.676868 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -492.515248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.146924 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -127.762 Base-Backbone interact. energy: 0.604 local terms energy: -136.424159 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 3.632 (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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -503.401668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330960 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.054 local terms energy: -138.648491 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -493.209137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548749 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.055 local terms energy: -121.319687 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -592.156970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514807 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.004 local terms energy: -156.441177 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -594.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343071 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -165.446172 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.652 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -549.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901436 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.857 local terms energy: -154.496997 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -576.044985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191036 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.297 local terms energy: -154.082739 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.823 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -532.642361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795755 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -146.945 Base-Backbone interact. energy: 1.468 local terms energy: -132.403211 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -527.296883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.538610 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -149.168 Base-Backbone interact. energy: 1.534 local terms energy: -132.679159 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -43.119 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.512655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.512655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973182 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.576 local terms energy: -129.680825 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -38.275 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.990883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931718 (E_RNA) where: Base-Base interactions energy: -368.136 where: short stacking energy: -132.840 Base-Backbone interact. energy: 0.994 local terms energy: -142.789239 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -490.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281680 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.411 local terms energy: -125.355496 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.380 (S_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: 232 Temperature: 1.350000 Total energy: -487.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560392 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -128.029 Base-Backbone interact. energy: -1.315 local terms energy: -129.058900 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.179 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: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.131625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546049 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -165.856676 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.176 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -590.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279977 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.003 local terms energy: -159.685491 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -532.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361263 (E_RNA) where: Base-Base interactions energy: -386.164 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.733 local terms energy: -146.464588 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.422468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597042 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.004 local terms energy: -151.374001 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.324 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -537.374801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523831 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -150.679 Base-Backbone interact. energy: -1.220 local terms energy: -136.246558 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -525.370594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220184 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.388 local terms energy: -139.948166 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.881 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -528.543823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128378 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -143.781 Base-Backbone interact. energy: 1.633 local terms energy: -142.757375 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -491.432318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.432318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.243044 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.542 local terms energy: -125.949538 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -34.462 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -484.018199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658516 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.310 local terms energy: -135.015888 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 3.640 (S_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: 233 Temperature: 1.350000 Total energy: -483.557224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.557224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269389 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -139.148 Base-Backbone interact. energy: 4.763 local terms energy: -117.568131 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.656 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -594.007135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440205 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.004 local terms energy: -165.441129 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.416 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833184 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.000 local terms energy: -156.476361 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -49.250 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: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -573.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371517 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.284 local terms energy: -152.574226 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -530.722116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788591 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -137.837 Base-Backbone interact. energy: -1.717 local terms energy: -148.866262 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -543.174321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508453 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.944 local terms energy: -142.433894 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -40.335 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -523.151243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.995773 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -136.822 Base-Backbone interact. energy: 1.531 local terms energy: -143.768174 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.845 (S_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: 234 Temperature: 1.200000 Total energy: -501.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.463798 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -136.694 Base-Backbone interact. energy: -1.090 local terms energy: -134.973076 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 2.758 (S_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: 234 Temperature: 1.250000 Total energy: -513.511225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180980 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -139.451 Base-Backbone interact. energy: 2.905 local terms energy: -125.495522 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -34.814 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -494.990133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.990133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.474391 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -131.879 Base-Backbone interact. energy: 6.167 local terms energy: -138.289650 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -474.620431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535329 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.560 local terms energy: -106.738490 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.774902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025727 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.280 local terms energy: -160.830957 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.666 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -582.811910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104116 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.011 local terms energy: -158.398976 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -578.933363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984984 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.001 local terms energy: -152.869357 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -543.177379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.177379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802035 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.387 local terms energy: -134.992653 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -531.774347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882488 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -139.722 Base-Backbone interact. energy: 0.827 local terms energy: -141.747139 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -502.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746008 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.653 local terms energy: -121.872102 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -516.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965209 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -145.203 Base-Backbone interact. energy: 0.827 local terms energy: -138.792074 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -497.978554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812559 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.179 local terms energy: -115.125853 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.090 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -497.800096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934255 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -141.407 Base-Backbone interact. energy: 0.783 local terms energy: -130.446534 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -485.249558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.629863 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -140.731 Base-Backbone interact. energy: -2.656 local terms energy: -123.871586 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874558 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.240 local terms energy: -168.946611 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582608 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.463365 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -546.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590073 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.549 local terms energy: -135.472976 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -585.936100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036891 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.042 local terms energy: -154.391734 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -535.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165778 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -147.319 Base-Backbone interact. energy: 2.058 local terms energy: -139.587733 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -507.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324961 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.390 local terms energy: -127.407595 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -38.901 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -505.633731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300032 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.764 local terms energy: -134.848050 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -520.609347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195212 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.420 local terms energy: -129.406960 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.586 (S_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: 236 Temperature: 1.300000 Total energy: -502.056648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206743 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -127.340 Base-Backbone interact. energy: 2.090 local terms energy: -134.366350 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -37.129 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -480.942901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.942901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320554 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.743 local terms energy: -134.946540 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.072518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251590 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.003 local terms energy: -171.828337 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.120 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -592.041998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107995 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.123 local terms energy: -158.835208 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -547.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548809 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -148.098 Base-Backbone interact. energy: 0.658 local terms energy: -145.281078 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.805360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244277 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.575 local terms energy: -153.053328 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.858 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -541.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773070 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -151.105 Base-Backbone interact. energy: -1.477 local terms energy: -146.932461 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -511.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.989701 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -133.855 Base-Backbone interact. energy: 0.391 local terms energy: -132.473762 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.334 (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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -501.505664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.505664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049418 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -148.246 Base-Backbone interact. energy: 1.440 local terms energy: -140.104425 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 4.544 (S_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: 237 Temperature: 1.250000 Total energy: -497.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.967604 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -141.867 Base-Backbone interact. energy: 1.141 local terms energy: -125.412793 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -492.851072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178644 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.581 local terms energy: -127.797171 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.328 (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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -501.373720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992337 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -132.211 Base-Backbone interact. energy: 2.180 local terms energy: -128.503892 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.291270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364150 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.239 local terms energy: -161.632414 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.532 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -586.808316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208492 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.004 local terms energy: -160.723908 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.759 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: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.201368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638582 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -161.973666 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.956 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -541.991247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665007 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.086 local terms energy: -146.212160 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -539.040525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183973 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -144.917 Base-Backbone interact. energy: 1.172 local terms energy: -146.190444 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.004 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -508.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358211 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -133.993 Base-Backbone interact. energy: 0.128 local terms energy: -132.220303 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -503.282536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.118860 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.149 local terms energy: -132.124234 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -502.062867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.062867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.069475 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -132.559 Base-Backbone interact. energy: 1.315 local terms energy: -128.255025 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -507.298531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802339 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.280 local terms energy: -128.514672 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -41.690 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -459.435348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.435348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554756 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.423 local terms energy: -109.881680 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.705004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836119 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.000 local terms energy: -166.390482 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -591.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547943 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.041 local terms energy: -153.731231 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.524 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -599.754959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833354 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.732344 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -548.960104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159042 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -153.912 Base-Backbone interact. energy: 0.183 local terms energy: -147.728748 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 1.199 (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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -543.496931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558846 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -148.330 Base-Backbone interact. energy: 1.506 local terms energy: -148.431978 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -511.107196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.808690 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.850 local terms energy: -131.085604 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.701 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -486.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469829 (E_RNA) where: Base-Base interactions energy: -348.348 where: short stacking energy: -128.702 Base-Backbone interact. energy: -0.437 local terms energy: -140.684789 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.875628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.875628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615761 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -133.836 Base-Backbone interact. energy: 1.663 local terms energy: -129.581424 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -494.128237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098018 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -137.098 Base-Backbone interact. energy: 1.987 local terms energy: -125.686872 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.970 (S_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: 239 Temperature: 1.350000 Total energy: -447.948268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.213219 (E_RNA) where: Base-Base interactions energy: -332.916 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.206 local terms energy: -116.091640 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 1.265 (S_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: 240 Temperature: 0.900000 Total energy: -596.090594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217691 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.003 local terms energy: -155.384740 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.036 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -587.073325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293766 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.122 local terms energy: -159.587777 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -50.307 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -588.180298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247472 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.004 local terms energy: -156.407846 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -549.362745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672844 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.645 local terms energy: -145.590171 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -41.565 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -532.376409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.376409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568451 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -150.197 Base-Backbone interact. energy: 1.850 local terms energy: -139.136682 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -515.677952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.677952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278399 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -142.643 Base-Backbone interact. energy: 0.175 local terms energy: -138.235210 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -514.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859663 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -140.610 Base-Backbone interact. energy: 2.593 local terms energy: -126.251170 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -42.382 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -495.732402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.732402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.717336 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.772 local terms energy: -128.516999 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.985 (S_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: 240 Temperature: 1.300000 Total energy: -495.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.449868 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -138.687 Base-Backbone interact. energy: 0.062 local terms energy: -121.368964 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -32.771 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -448.890788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.890788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888465 (E_RNA) where: Base-Base interactions energy: -337.739 where: short stacking energy: -114.325 Base-Backbone interact. energy: 10.213 local terms energy: -123.362307 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000182 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.000 local terms energy: -168.184709 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472766 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.000 local terms energy: -160.674314 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.430 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: 241 Temperature: 1.000000 Total energy: -573.811295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144594 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.332 local terms energy: -150.962831 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -46.113 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: 241 Temperature: 1.050000 Total energy: -549.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823368 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -157.262 Base-Backbone interact. energy: 1.001 local terms energy: -137.851920 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -531.440874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103301 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.573 local terms energy: -135.545064 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.631 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -534.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528980 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.028 local terms energy: -135.577174 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -520.639034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884679 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -140.449 Base-Backbone interact. energy: 1.366 local terms energy: -141.341982 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.676 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -492.349703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.310164 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -140.950 Base-Backbone interact. energy: 2.141 local terms energy: -137.220088 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -479.114309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.578709 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.073 local terms energy: -125.264123 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 2.464 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -444.218350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.218350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.471675 (E_RNA) where: Base-Base interactions energy: -322.124 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.033 local terms energy: -123.313950 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.799094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881493 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -162.271450 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -596.605991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857194 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -158.623865 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.300753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644733 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.000 local terms energy: -160.786609 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.480 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -535.931121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318174 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.312 local terms energy: -145.689524 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.387 (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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -527.824602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.574504 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.631 local terms energy: -137.246412 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.179 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -536.783059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.569249 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -144.598 Base-Backbone interact. energy: 0.064 local terms energy: -141.663126 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.075 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -504.832408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.346255 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -141.671 Base-Backbone interact. energy: 3.114 local terms energy: -134.471798 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660177 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -132.595 Base-Backbone interact. energy: 1.521 local terms energy: -121.348596 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.164 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -473.729684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270749 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.134 local terms energy: -117.511820 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.541 (S_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: 242 Temperature: 1.350000 Total energy: -440.034486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.034486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281688 (E_RNA) where: Base-Base interactions energy: -327.736 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.324 local terms energy: -120.221276 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.880251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103427 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.000 local terms energy: -162.235235 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.235941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476162 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.000 local terms energy: -162.214490 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -583.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096945 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.003 local terms energy: -160.177256 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.717 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -523.862568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.855221 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.301 local terms energy: -130.324113 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.993 (S_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: 243 Temperature: 1.100000 Total energy: -533.640062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585918 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -149.281 Base-Backbone interact. energy: 1.296 local terms energy: -137.303283 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -513.517267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.517267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316076 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -141.119 Base-Backbone interact. energy: 2.344 local terms energy: -136.042192 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.799 (S_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: 243 Temperature: 1.200000 Total energy: -528.757235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155107 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.136 local terms energy: -146.694265 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -488.227828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.086342 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.516 local terms energy: -131.103933 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -480.410524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628672 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.180 local terms energy: -125.383669 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 2.218 (S_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: 243 Temperature: 1.350000 Total energy: -458.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.510958 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.258 local terms energy: -120.543368 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.361 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.429203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890734 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.157 local terms energy: -168.795318 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.280759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438732 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.238 local terms energy: -167.838166 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.167 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -584.028656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429932 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.005 local terms energy: -166.925151 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.057 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -541.848902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455020 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.186 local terms energy: -152.395177 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -41.399 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -525.341385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330932 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -139.702 Base-Backbone interact. energy: 1.290 local terms energy: -146.744845 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -537.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.002012 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.808 local terms energy: -142.011524 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -516.488520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.488520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.027470 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.501 local terms energy: -133.534438 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -534.302474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598924 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -151.456 Base-Backbone interact. energy: 1.169 local terms energy: -138.525976 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -42.253 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -483.833366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.274614 (E_RNA) where: Base-Base interactions energy: -356.358 where: short stacking energy: -134.448 Base-Backbone interact. energy: 1.666 local terms energy: -130.582129 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -462.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489994 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -125.284 Base-Backbone interact. energy: -0.748 local terms energy: -123.214102 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -612.242474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.242474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381905 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.156 local terms energy: -175.039054 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.869 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435776 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.292 local terms energy: -161.023111 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.321567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419781 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.002 local terms energy: -160.347207 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -541.821673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371208 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.209 local terms energy: -139.989270 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.376 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -532.378907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618478 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -135.680 Base-Backbone interact. energy: 0.413 local terms energy: -143.300616 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -518.051672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165530 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.906 local terms energy: -142.983471 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.114 (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: 245 Temperature: 1.200000 Total energy: -493.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.430528 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -136.993 Base-Backbone interact. energy: 2.429 local terms energy: -123.287012 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -32.729 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -500.240179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589185 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -134.089 Base-Backbone interact. energy: 3.714 local terms energy: -143.494792 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -504.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052693 (E_RNA) where: Base-Base interactions energy: -377.703 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.600 local terms energy: -127.949621 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -40.950 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -455.740612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.903509 (E_RNA) where: Base-Base interactions energy: -346.263 where: short stacking energy: -124.910 Base-Backbone interact. energy: 3.353 local terms energy: -114.795718 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.296462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.296462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699745 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.001 local terms energy: -159.146983 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.019 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -591.934377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052271 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.300924 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.123 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: 246 Temperature: 1.000000 Total energy: -548.376422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.376422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402245 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.313 local terms energy: -146.345518 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -587.148892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718387 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.004 local terms energy: -166.754314 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.640 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -542.252445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.850518 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -145.433 Base-Backbone interact. energy: 0.114 local terms energy: -152.414267 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -39.514 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -514.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.918327 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.365 local terms energy: -141.737100 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.020 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -501.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879384 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.150 local terms energy: -124.534830 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -494.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847583 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.176 local terms energy: -132.810509 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.058 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -522.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.330300 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.724 local terms energy: -135.668592 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -449.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.332199 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -123.373 Base-Backbone interact. energy: 1.901 local terms energy: -116.980491 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.593742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836450 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.004 local terms energy: -166.506201 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.009165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144815 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.002 local terms energy: -161.934622 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -542.743474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062273 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -146.817 Base-Backbone interact. energy: 0.046 local terms energy: -137.976283 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106614 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.001 local terms energy: -160.660633 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.144 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -530.707963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392630 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -130.974 Base-Backbone interact. energy: 0.621 local terms energy: -142.214750 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -522.122090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464310 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -140.875 Base-Backbone interact. energy: 2.229 local terms energy: -147.135592 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -38.085 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -506.029127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508555 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.508 local terms energy: -141.826205 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -526.074125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.074125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640019 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.170 local terms energy: -138.654694 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -498.148939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644411 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.355 local terms energy: -135.358911 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.495 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565469 (E_RNA) where: Base-Base interactions energy: -357.682 where: short stacking energy: -126.986 Base-Backbone interact. energy: 5.318 local terms energy: -123.356265 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -601.873993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900197 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.257 local terms energy: -162.982930 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.393301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558360 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.000 local terms energy: -169.439079 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -587.282848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648718 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.123 local terms energy: -157.598182 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.238 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -539.289972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285340 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.568 local terms energy: -150.304663 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -535.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224930 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -139.003 Base-Backbone interact. energy: -1.429 local terms energy: -156.712073 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -540.062618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.209951 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.657 local terms energy: -141.959052 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -535.832123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.832123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496130 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -148.646 Base-Backbone interact. energy: 0.520 local terms energy: -140.786944 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -514.620312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.620312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001927 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -128.897 Base-Backbone interact. energy: 0.539 local terms energy: -137.670444 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.382 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -486.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292187 (E_RNA) where: Base-Base interactions energy: -355.914 where: short stacking energy: -129.899 Base-Backbone interact. energy: 1.599 local terms energy: -132.977464 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -473.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.031927 (E_RNA) where: Base-Base interactions energy: -356.383 where: short stacking energy: -136.118 Base-Backbone interact. energy: -1.346 local terms energy: -117.302801 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -602.535297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621784 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.074408 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.007 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: 249 Temperature: 0.950000 Total energy: -593.016707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140031 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.008 local terms energy: -164.178426 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -592.807172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123570 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.000 local terms energy: -165.019770 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -540.141699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195437 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.660 local terms energy: -139.569637 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 1.054 (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: 249 Temperature: 1.100000 Total energy: -526.144470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869677 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.666 local terms energy: -138.679649 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -523.329995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639242 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.804 local terms energy: -138.788221 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.309 (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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -517.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962036 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.053 local terms energy: -134.680805 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -500.646140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331098 (E_RNA) where: Base-Base interactions energy: -373.682 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.259 local terms energy: -128.390027 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -506.084652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524336 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -147.489 Base-Backbone interact. energy: 1.090 local terms energy: -128.994835 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -479.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452021 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -135.118 Base-Backbone interact. energy: 1.459 local terms energy: -128.813696 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 4.575 (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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.200241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535270 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.003 local terms energy: -167.470256 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.620 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -590.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429068 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.004 local terms energy: -159.158752 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.199754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311472 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.511709 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -532.271026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179760 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -141.028 Base-Backbone interact. energy: 0.964 local terms energy: -146.710243 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.140 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -534.131890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434147 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -145.318 Base-Backbone interact. energy: 0.114 local terms energy: -133.210499 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -529.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534420 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.493 local terms energy: -137.757275 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -37.353 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -534.933863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.933863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232365 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -139.322 Base-Backbone interact. energy: 3.577 local terms energy: -132.900530 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -502.864318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396660 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.165 local terms energy: -128.191117 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.788 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -495.478510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573734 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -136.881 Base-Backbone interact. energy: 1.309 local terms energy: -132.766590 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.095 (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: 250 Temperature: 1.350000 Total energy: -470.021517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.351437 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -126.420 Base-Backbone interact. energy: 0.071 local terms energy: -110.962026 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -37.934 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.488377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693998 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.002 local terms energy: -169.285620 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.865 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -587.945127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136824 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.211 local terms energy: -146.737704 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.536562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747756 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.174 local terms energy: -156.825849 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -555.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.750910 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.380 local terms energy: -145.489189 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -543.649694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347649 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.118 local terms energy: -142.371723 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.033 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -535.838881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229350 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.015 local terms energy: -132.406797 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -517.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360397 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.471 local terms energy: -127.530380 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.640 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -486.565633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.565633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969304 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.576 local terms energy: -131.645950 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -476.324121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.324121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912207 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -133.848 Base-Backbone interact. energy: 0.069 local terms energy: -113.619162 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. 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: -441.888844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.442472 (E_RNA) where: Base-Base interactions energy: -338.125 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.970 local terms energy: -109.348305 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 6.554 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -600.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903910 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -169.991581 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.312 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.049645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831733 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.041 local terms energy: -167.438600 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.719 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.950513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244314 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.962384 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.149 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -540.451559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115436 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.296 local terms energy: -147.303597 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.487 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -545.898940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.085284 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -148.742 Base-Backbone interact. energy: 1.318 local terms energy: -137.824947 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -538.537226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947481 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -146.944 Base-Backbone interact. energy: 4.701 local terms energy: -136.903143 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -40.563 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -487.906872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511063 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -123.442 Base-Backbone interact. energy: 2.209 local terms energy: -135.994494 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -509.489927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868217 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -134.082 Base-Backbone interact. energy: -1.750 local terms energy: -136.498159 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -457.766500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.493019 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -123.996 Base-Backbone interact. energy: 3.795 local terms energy: -114.973444 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -463.915732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.915732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414646 (E_RNA) where: Base-Base interactions energy: -338.824 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.421 local terms energy: -126.170270 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -600.895151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050037 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.005 local terms energy: -169.137170 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -50.417 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -592.901117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311005 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -170.370058 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.603 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: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -580.804184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678357 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.075560 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.047 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -548.751501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422754 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.066 local terms energy: -138.496711 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -532.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142608 (E_RNA) where: Base-Base interactions energy: -395.711 where: short stacking energy: -142.322 Base-Backbone interact. energy: 1.207 local terms energy: -140.344778 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -511.354512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049176 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.622 local terms energy: -130.928249 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. 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: -513.957835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.239494 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.714 local terms energy: -127.243058 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -488.333500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.439587 (E_RNA) where: Base-Base interactions energy: -354.606 where: short stacking energy: -126.960 Base-Backbone interact. energy: 0.265 local terms energy: -135.098758 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -486.287142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.650480 (E_RNA) where: Base-Base interactions energy: -360.137 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.473 local terms energy: -127.040829 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -451.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190107 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -118.296 Base-Backbone interact. energy: 1.669 local terms energy: -125.643042 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -595.709286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.009452 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -167.337680 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -594.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372272 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.425062 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.926957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162479 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.003 local terms energy: -154.478229 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -549.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807409 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -148.981 Base-Backbone interact. energy: 0.988 local terms energy: -142.755371 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.704539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057888 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.354 local terms energy: -134.455439 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -511.204939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.961772 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -138.602 Base-Backbone interact. energy: 1.500 local terms energy: -136.577232 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -505.831929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307881 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -136.486 Base-Backbone interact. energy: 0.413 local terms energy: -140.482593 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -487.004547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.309899 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -131.069 Base-Backbone interact. energy: 1.168 local terms energy: -137.424821 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.305 (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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -503.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.830284 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -142.805 Base-Backbone interact. energy: 3.437 local terms energy: -124.953170 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -479.693332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040044 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.599 local terms energy: -129.663348 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.305 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.963930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226791 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.004 local terms energy: -168.586953 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.243 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.569131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726769 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.001 local terms energy: -164.321388 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -50.121 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -588.670675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774735 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.003 local terms energy: -161.027317 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -52.093 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -533.377539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.377539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.329496 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -147.965 Base-Backbone interact. energy: 3.344 local terms energy: -142.303024 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -548.053852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639416 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.920 local terms energy: -138.281763 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.584 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -500.486449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216243 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.178 local terms energy: -136.086444 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -518.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342808 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -146.484 Base-Backbone interact. energy: 0.507 local terms energy: -131.341347 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -40.083 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -507.043468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194470 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.141 local terms energy: -134.081550 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 1.151 (S_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: 255 Temperature: 1.300000 Total energy: -490.596453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.596453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938453 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -135.195 Base-Backbone interact. energy: 2.116 local terms energy: -125.653025 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -470.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.557073 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.486 local terms energy: -122.279870 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -34.100 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -597.102388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431507 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -161.509 Base-Backbone interact. energy: 1.551 local terms energy: -167.792839 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.760444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906603 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.011 local terms energy: -154.963469 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.486 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -548.783930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045172 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.690 local terms energy: -148.282661 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.129368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272222 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.302 local terms energy: -152.240199 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -533.611782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376293 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -142.620 Base-Backbone interact. energy: 3.232 local terms energy: -133.840280 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157869 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -150.761 Base-Backbone interact. energy: 2.538 local terms energy: -130.720669 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -41.075 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -536.816884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.816884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.089900 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -147.078 Base-Backbone interact. energy: -1.378 local terms energy: -134.228437 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -35.572 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -500.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.799334 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -136.178 Base-Backbone interact. energy: 0.879 local terms energy: -127.682361 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -478.974188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979236 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -136.634 Base-Backbone interact. energy: 1.969 local terms energy: -119.566718 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.353 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -448.595922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.393261 (E_RNA) where: Base-Base interactions energy: -326.249 where: short stacking energy: -121.873 Base-Backbone interact. energy: -1.180 local terms energy: -124.964596 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -601.948339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.948339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393551 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.005 local terms energy: -172.667075 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.695 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -595.940645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141309 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.003 local terms energy: -169.314217 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.563 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: 257 Temperature: 1.000000 Total energy: -549.556842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811647 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -148.945 Base-Backbone interact. energy: 0.234 local terms energy: -142.634205 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.255 (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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.931767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.931767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264381 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.054 local terms energy: -154.591629 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -548.613393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.613393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149840 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.084 local terms energy: -141.208938 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -41.304 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -531.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806744 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -143.731 Base-Backbone interact. energy: 0.455 local terms energy: -142.169742 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -519.114045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054603 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.644 local terms energy: -131.341882 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -491.899587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.586273 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.067 local terms energy: -130.582828 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -500.901805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.901805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.554222 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.013 local terms energy: -113.149983 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -38.576 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -469.872634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302108 (E_RNA) where: Base-Base interactions energy: -362.971 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.193 local terms energy: -108.138114 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.787286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988779 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.001 local terms energy: -167.069099 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.605 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385049 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.006 local terms energy: -171.485494 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.870 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.621074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981946 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.002 local terms energy: -156.911212 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -539.166683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712873 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -139.550 Base-Backbone interact. energy: 3.031 local terms energy: -149.232590 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -542.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309041 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -150.527 Base-Backbone interact. energy: 0.746 local terms energy: -132.687764 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -520.023978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.449447 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -143.129 Base-Backbone interact. energy: -1.153 local terms energy: -141.541644 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. 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: -525.467940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.467940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050394 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -137.300 Base-Backbone interact. energy: 1.711 local terms energy: -137.636944 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -506.788342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435349 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -139.710 Base-Backbone interact. energy: 1.652 local terms energy: -132.296253 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.647 (S_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: 258 Temperature: 1.300000 Total energy: -496.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.535173 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -134.875 Base-Backbone interact. energy: -1.508 local terms energy: -115.218514 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.895 (S_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: 258 Temperature: 1.350000 Total energy: -508.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512184 (E_RNA) where: Base-Base interactions energy: -369.849 where: short stacking energy: -129.298 Base-Backbone interact. energy: 3.072 local terms energy: -141.736074 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -41.487 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.031819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326191 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.173 local terms energy: -160.277081 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -596.917240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210806 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.124 local terms energy: -160.481405 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -587.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769714 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.474 Base-Backbone interact. energy: 0.035 local terms energy: -163.811823 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -547.639420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848448 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.246 local terms energy: -144.990936 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -43.036 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -532.928628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809324 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -148.598 Base-Backbone interact. energy: 0.197 local terms energy: -141.576492 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -522.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.779753 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.571 local terms energy: -133.071490 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.380 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -513.582133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.532853 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -143.139 Base-Backbone interact. energy: 4.239 local terms energy: -134.369436 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -505.682361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102248 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -136.595 Base-Backbone interact. energy: 2.443 local terms energy: -119.717361 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -41.857 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: 259 Temperature: 1.300000 Total energy: -486.730895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.730895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633977 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -134.465 Base-Backbone interact. energy: -1.213 local terms energy: -126.262125 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -495.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463925 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.686 local terms energy: -122.022221 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.172368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493013 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.001 local terms energy: -161.351881 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -593.990194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354080 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.000 local terms energy: -167.849647 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.886 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: 260 Temperature: 1.000000 Total energy: -580.443946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719274 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.122 local terms energy: -148.961910 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.321151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377687 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -144.987 Base-Backbone interact. energy: 0.742 local terms energy: -148.736517 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -533.098855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383936 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -146.966 Base-Backbone interact. energy: 1.999 local terms energy: -139.433817 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.663 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -513.451379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985950 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -139.981 Base-Backbone interact. energy: 4.515 local terms energy: -140.354300 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -518.620989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224181 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -147.890 Base-Backbone interact. energy: 1.790 local terms energy: -142.750135 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 1.603 (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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -504.503338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882743 (E_RNA) where: Base-Base interactions energy: -379.834 where: short stacking energy: -139.017 Base-Backbone interact. energy: 2.442 local terms energy: -127.491520 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -37.813 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -501.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769212 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -135.858 Base-Backbone interact. energy: 3.018 local terms energy: -139.661540 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -488.403003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.403003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066240 (E_RNA) where: Base-Base interactions energy: -369.392 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.860 local terms energy: -118.814482 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.336923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506951 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.002 local terms energy: -164.068672 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.082 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -588.315634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.554407 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.123 local terms energy: -150.095932 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.962 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.030100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473392 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.002 local terms energy: -170.373323 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.580 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -532.061624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.061624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684928 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -143.113 Base-Backbone interact. energy: 3.575 local terms energy: -137.756740 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -543.981437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443965 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -140.139 Base-Backbone interact. energy: 3.178 local terms energy: -152.214362 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -41.704 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -531.433859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321196 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.190 local terms energy: -141.657668 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -38.840 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.790453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825721 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -140.105 Base-Backbone interact. energy: 0.221 local terms energy: -127.177865 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -501.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034571 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -139.717 Base-Backbone interact. energy: 1.002 local terms energy: -134.684364 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.728 (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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -486.624723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374755 (E_RNA) where: Base-Base interactions energy: -370.904 where: short stacking energy: -140.791 Base-Backbone interact. energy: 3.392 local terms energy: -122.862823 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 3.750 (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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -497.570346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.570346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307166 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -139.875 Base-Backbone interact. energy: 1.886 local terms energy: -129.942982 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.737 (S_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: 262 Temperature: 0.900000 Total energy: -600.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010747 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.122 local terms energy: -160.739206 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -590.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590652 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.001 local terms energy: -157.275634 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.430 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.227341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585463 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.903817 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.627 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -533.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610656 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.349 local terms energy: -132.559170 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.752 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -547.665611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969734 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -147.752 Base-Backbone interact. energy: 2.121 local terms energy: -141.860659 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -43.682 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -527.611763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158877 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.202 local terms energy: -135.767633 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -39.679 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -500.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090760 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.779 local terms energy: -124.393193 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 6.209 (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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -505.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.393626 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -144.936 Base-Backbone interact. energy: 0.522 local terms energy: -126.369696 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.275684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481895 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.840 local terms energy: -132.004102 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 4.206 (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: 262 Temperature: 1.350000 Total energy: -484.978766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687656 (E_RNA) where: Base-Base interactions energy: -373.680 where: short stacking energy: -136.797 Base-Backbone interact. energy: 3.695 local terms energy: -117.703239 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -38.941 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -603.526581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822686 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.001 local terms energy: -163.348109 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -52.563 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -589.209494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418018 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.000 local terms energy: -160.387869 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -593.027313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429217 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.150 local terms energy: -162.131842 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -48.209 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -542.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285147 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -148.941 Base-Backbone interact. energy: 6.096 local terms energy: -145.765910 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -42.428 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -527.557745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218547 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.438 local terms energy: -136.997555 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 2.661 (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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -515.264470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.264470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956461 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -141.801 Base-Backbone interact. energy: 0.106 local terms energy: -144.326698 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -498.007482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341994 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.650 local terms energy: -141.772473 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.335 (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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -510.885958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045662 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.501 local terms energy: -134.556358 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -484.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.385874 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.416 local terms energy: -131.726884 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 5.689 (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: 263 Temperature: 1.350000 Total energy: -502.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862228 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -145.095 Base-Backbone interact. energy: 1.929 local terms energy: -129.511912 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -603.971027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091537 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.123 local terms energy: -163.712906 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.430 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: 264 Temperature: 0.950000 Total energy: -591.521441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739146 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.124 local terms energy: -164.074316 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.706 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.102767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476339 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.080 local terms energy: -156.026151 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -555.925129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338802 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -151.032 Base-Backbone interact. energy: 0.060 local terms energy: -137.159816 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -45.317 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -533.393231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018175 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -145.745 Base-Backbone interact. energy: 0.264 local terms energy: -155.278773 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -527.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393492 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -142.390 Base-Backbone interact. energy: -1.405 local terms energy: -134.247245 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -38.389 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -516.530556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098539 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.157 local terms energy: -138.526101 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -496.640082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694800 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.015 local terms energy: -132.530280 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -517.552558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161252 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -145.656 Base-Backbone interact. energy: 0.945 local terms energy: -131.053835 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.339 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -479.851176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.851176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746627 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -137.082 Base-Backbone interact. energy: 2.439 local terms energy: -120.915220 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 4.895 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -596.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886857 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.051 local terms energy: -166.844350 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.116 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -588.548679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.867654 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.043 local terms energy: -157.257011 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.659 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937656 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -160.888623 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.287 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -531.808715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175290 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.800 local terms energy: -144.520817 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -552.693614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220459 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.670 local terms energy: -143.982622 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -43.430 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -533.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428062 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -149.154 Base-Backbone interact. energy: -1.159 local terms energy: -133.487074 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.757 (S_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: 265 Temperature: 1.200000 Total energy: -515.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972280 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -149.347 Base-Backbone interact. energy: 0.906 local terms energy: -127.034128 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -38.323 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -503.485807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752220 (E_RNA) where: Base-Base interactions energy: -376.430 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.942 local terms energy: -129.380086 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -491.532698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.532698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.329362 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -136.792 Base-Backbone interact. energy: 0.685 local terms energy: -132.427614 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -466.120289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.120289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.930249 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -127.114 Base-Backbone interact. energy: 1.729 local terms energy: -126.515989 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.941459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090064 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -173.812857 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -596.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558132 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.000 local terms energy: -162.135418 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -584.086441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292278 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.002 local terms energy: -156.132385 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.594 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -543.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223491 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.391 local terms energy: -144.887546 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.496 (S_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: 266 Temperature: 1.100000 Total energy: -541.848302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.087087 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -150.411 Base-Backbone interact. energy: 1.659 local terms energy: -140.024357 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -515.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685921 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.110 local terms energy: -145.433067 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.962 (S_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: 266 Temperature: 1.200000 Total energy: -503.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349559 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.463 local terms energy: -137.734946 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -523.807136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076660 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -139.053 Base-Backbone interact. energy: 1.455 local terms energy: -137.732888 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.124 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -477.604222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080432 (E_RNA) where: Base-Base interactions energy: -350.536 where: short stacking energy: -121.862 Base-Backbone interact. energy: 1.232 local terms energy: -128.776656 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -36.468 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -453.817075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.179474 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.004 local terms energy: -116.617565 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 2.362 (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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.128772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446831 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.987505 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.806289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162586 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.002 local terms energy: -167.005608 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.486 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -586.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235821 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.125 local terms energy: -147.430512 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.064 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -552.484451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314758 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.028 local terms energy: -139.923809 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.807 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -535.108279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.108279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721639 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -139.785 Base-Backbone interact. energy: -1.367 local terms energy: -152.038553 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -38.686 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -535.445370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511977 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -143.240 Base-Backbone interact. energy: 1.517 local terms energy: -144.016634 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -518.017120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862305 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.329 local terms energy: -128.803028 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -506.782196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.782196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270246 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -135.610 Base-Backbone interact. energy: 1.493 local terms energy: -121.399038 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -38.142 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -497.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.440466 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -135.430 Base-Backbone interact. energy: 0.871 local terms energy: -128.394399 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -460.701916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.701916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.793486 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -127.750 Base-Backbone interact. energy: 0.041 local terms energy: -116.088640 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -597.023891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153942 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.045 local terms energy: -166.346129 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.363004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734362 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.001 local terms energy: -161.784998 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.638 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -596.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726126 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.003 local terms energy: -163.354061 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -555.637677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910664 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.371 local terms energy: -139.906067 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.944 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -522.945285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.945285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.006518 (E_RNA) where: Base-Base interactions energy: -389.614 where: short stacking energy: -138.870 Base-Backbone interact. energy: 1.476 local terms energy: -135.868754 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -512.432638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283330 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -144.191 Base-Backbone interact. energy: 3.083 local terms energy: -144.795527 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -503.376510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.376510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.488130 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.136 local terms energy: -138.319616 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -496.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.485233 (E_RNA) where: Base-Base interactions energy: -367.675 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.338 local terms energy: -129.471863 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -474.171951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.171951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007060 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -123.919 Base-Backbone interact. energy: 0.669 local terms energy: -129.827255 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.835 (S_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: 268 Temperature: 1.350000 Total energy: -481.971149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.309244 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -137.359 Base-Backbone interact. energy: -1.043 local terms energy: -120.703871 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -596.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290088 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.001 local terms energy: -163.241538 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416429 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.000 local terms energy: -159.330662 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.373501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985468 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.239 local terms energy: -156.311980 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -543.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530099 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.119 local terms energy: -148.056205 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -527.596604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937168 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.413 local terms energy: -147.425292 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -521.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.872306 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -147.788 Base-Backbone interact. energy: 0.400 local terms energy: -127.744649 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 5.106 (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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -514.071600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.918167 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.619 local terms energy: -126.511823 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.583 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: 269 Temperature: 1.250000 Total energy: -489.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.514547 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -134.150 Base-Backbone interact. energy: 0.131 local terms energy: -118.773941 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -497.830906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.830906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402547 (E_RNA) where: Base-Base interactions energy: -360.791 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.451 local terms energy: -138.061793 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.906 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -509.608790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.608790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074470 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.890 local terms energy: -134.369490 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -595.023504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356857 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.180908 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.870 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -590.770926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932867 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.003 local terms energy: -164.843056 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.091106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677506 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -156.010237 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.770231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.204578 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.231 local terms energy: -145.257480 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.971 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -529.835099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.701240 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -145.971 Base-Backbone interact. energy: 0.362 local terms energy: -140.562568 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 2.866 (S_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: 270 Temperature: 1.150000 Total energy: -531.366282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.597650 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.534 local terms energy: -134.841297 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.231 (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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -518.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.186584 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -139.635 Base-Backbone interact. energy: 1.916 local terms energy: -136.789285 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -42.313 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -494.813919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.813919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.548159 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.169 local terms energy: -129.503425 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.734 (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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718221 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -132.571 Base-Backbone interact. energy: 0.035 local terms energy: -121.587242 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.392 (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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -468.426143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.426143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642655 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -125.786 Base-Backbone interact. energy: 0.982 local terms energy: -118.906135 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.474241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648167 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.045 local terms energy: -150.472799 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -586.812987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934659 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.003 local terms energy: -149.464913 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -582.868473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036251 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.001 local terms energy: -155.197786 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -551.443398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782781 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -153.262 Base-Backbone interact. energy: 2.993 local terms energy: -143.446077 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -43.981 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: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -521.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944288 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -140.779 Base-Backbone interact. energy: 1.001 local terms energy: -144.476024 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.300 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -533.237471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776788 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.903 local terms energy: -150.841294 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -41.091 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: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -523.246750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762355 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.217 local terms energy: -147.174122 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.416 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -493.577490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.449566 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -136.123 Base-Backbone interact. energy: 0.839 local terms energy: -121.962140 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -481.659139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.659139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950823 (E_RNA) where: Base-Base interactions energy: -353.528 where: short stacking energy: -126.157 Base-Backbone interact. energy: 0.705 local terms energy: -132.127523 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 3.292 (S_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: 271 Temperature: 1.350000 Total energy: -457.647758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.647758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869809 (E_RNA) where: Base-Base interactions energy: -341.410 where: short stacking energy: -124.073 Base-Backbone interact. energy: 1.633 local terms energy: -122.167719 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -597.531979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723766 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.643 local terms energy: -162.695850 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -598.988195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161567 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.042 local terms energy: -167.353714 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -595.044827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306942 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -164.484 Base-Backbone interact. energy: 0.237 local terms energy: -163.388801 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -547.428064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193468 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -142.341 Base-Backbone interact. energy: 3.416 local terms energy: -143.391140 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -538.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062229 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.423 local terms energy: -147.630184 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -535.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196401 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.869 local terms energy: -142.875585 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -529.934611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456696 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -145.030 Base-Backbone interact. energy: -1.587 local terms energy: -143.204021 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -498.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872253 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -139.886 Base-Backbone interact. energy: 0.349 local terms energy: -119.876969 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -484.039264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.039264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.338756 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.115 local terms energy: -118.384197 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.325 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -448.459808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.787537 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.450 local terms energy: -122.038902 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -601.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005407 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -166.222363 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -589.617591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802479 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.158 local terms energy: -155.990658 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.185 (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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011010 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.009 local terms energy: -168.783452 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.719 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -551.966985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391506 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -156.198 Base-Backbone interact. energy: 0.020 local terms energy: -137.019921 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -40.311 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -532.867448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410823 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.642 local terms energy: -139.402183 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -505.697403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015577 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.151 local terms energy: -130.056752 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 2.318 (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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -516.810525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050615 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -146.420 Base-Backbone interact. energy: -1.743 local terms energy: -137.435200 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -500.955002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560266 (E_RNA) where: Base-Base interactions energy: -361.638 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.201 local terms energy: -142.621502 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -489.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939177 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.926 local terms energy: -116.633509 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -468.215612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.215612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923857 (E_RNA) where: Base-Base interactions energy: -352.536 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.202 local terms energy: -118.186270 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 2.708 (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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -601.577815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865845 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.000 local terms energy: -166.486406 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -589.388176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639345 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.848163 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -587.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420807 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.001 local terms energy: -159.727293 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.107 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -547.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096724 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.441 local terms energy: -138.205090 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -533.114139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246048 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.432 local terms energy: -148.299644 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -523.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.957137 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -139.834 Base-Backbone interact. energy: 0.879 local terms energy: -131.354550 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.871 (S_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: 274 Temperature: 1.200000 Total energy: -479.577765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.577765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.243067 (E_RNA) where: Base-Base interactions energy: -351.229 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.019 local terms energy: -130.994357 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.665 (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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -486.859835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.938338 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.207 local terms energy: -119.977816 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -480.788807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.581181 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -133.770 Base-Backbone interact. energy: 1.488 local terms energy: -127.661913 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.792 (S_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: 274 Temperature: 1.350000 Total energy: -454.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.471158 (E_RNA) where: Base-Base interactions energy: -332.480 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.148 local terms energy: -122.843084 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -30.025 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267921 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.002 local terms energy: -157.400626 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.807 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: 275 Temperature: 0.950000 Total energy: -595.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050932 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.000 local terms energy: -165.035325 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.696468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785522 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.007 local terms energy: -165.370603 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -560.927853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440971 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.328 local terms energy: -144.490529 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -542.655628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.655628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982255 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -150.793 Base-Backbone interact. energy: 3.765 local terms energy: -143.151177 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -515.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367761 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.831 local terms energy: -136.476588 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.432 (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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -498.777016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724288 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -138.586 Base-Backbone interact. energy: 1.511 local terms energy: -130.245437 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -511.109477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005797 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -139.027 Base-Backbone interact. energy: 0.962 local terms energy: -130.357168 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -36.034 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -500.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236972 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -142.697 Base-Backbone interact. energy: -1.267 local terms energy: -126.923577 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 5.305 (S_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: 275 Temperature: 1.350000 Total energy: -431.790179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098233 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.407 local terms energy: -100.177756 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.878798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196366 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -161.534173 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.436585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555256 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.124 local terms energy: -166.544118 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.847 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -557.172928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652441 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.002 local terms energy: -144.453914 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.228 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -581.393186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577683 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.005 local terms energy: -153.917802 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.343 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -539.335287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.335287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899975 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.969 local terms energy: -133.262375 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -40.475 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -547.962683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579980 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.074 local terms energy: -148.517001 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -500.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613443 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -136.503 Base-Backbone interact. energy: 1.318 local terms energy: -135.879926 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -473.759317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958997 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -124.137 Base-Backbone interact. energy: 3.900 local terms energy: -135.002340 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -497.188722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399277 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.293 local terms energy: -136.835485 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -446.395503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.143233 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.476 local terms energy: -118.076934 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.703960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879979 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.041 local terms energy: -163.496140 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -51.711 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: 277 Temperature: 0.950000 Total energy: -600.297780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786088 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.000 local terms energy: -165.261646 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -547.922155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006724 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.128 local terms energy: -146.660145 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -575.298626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754572 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.005 local terms energy: -153.173907 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.922 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: 277 Temperature: 1.100000 Total energy: -527.821359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477692 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -144.179 Base-Backbone interact. energy: 2.179 local terms energy: -143.278413 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -526.208823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.208823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857978 (E_RNA) where: Base-Base interactions energy: -379.693 where: short stacking energy: -135.824 Base-Backbone interact. energy: -2.062 local terms energy: -145.102846 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -519.393387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831355 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -141.433 Base-Backbone interact. energy: 7.309 local terms energy: -143.943112 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -42.081 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -510.351231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.351231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807424 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -140.294 Base-Backbone interact. energy: 0.505 local terms energy: -139.967059 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 2.456 (S_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: 277 Temperature: 1.300000 Total energy: -471.790564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.790564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.820934 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -125.236 Base-Backbone interact. energy: 2.395 local terms energy: -141.767016 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -428.407159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.407159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.303514 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -117.234 Base-Backbone interact. energy: 0.015 local terms energy: -120.274151 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.238001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811374 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.291413 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.589 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002574 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.281 local terms energy: -167.968375 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.753 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -580.544089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646617 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.001 local terms energy: -157.073538 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.236 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: 278 Temperature: 1.050000 Total energy: -540.149516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476039 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.157 local terms energy: -144.730149 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.778 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -535.057374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446266 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.151 local terms energy: -137.859761 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.439 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -530.155308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.436032 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -142.341 Base-Backbone interact. energy: 0.161 local terms energy: -141.732082 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -510.144272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.144272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158698 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -134.067 Base-Backbone interact. energy: 4.832 local terms energy: -140.527268 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -498.072727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.495436 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -141.852 Base-Backbone interact. energy: 2.049 local terms energy: -130.728667 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 1.423 (S_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: 278 Temperature: 1.300000 Total energy: -434.213518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.213518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.696801 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.159 local terms energy: -112.030716 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 4.483 (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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -482.721095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144485 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.272 local terms energy: -123.973583 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -602.113902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414681 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.042 local terms energy: -166.445500 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.336 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500749 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -160.123 Base-Backbone interact. energy: 0.054 local terms energy: -159.035025 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202325 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.458 local terms energy: -155.141271 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -542.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757015 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.033 local terms energy: -147.445386 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.846 (S_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: 279 Temperature: 1.100000 Total energy: -560.173092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813550 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.088 local terms energy: -144.277912 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.345361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716663 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -137.098 Base-Backbone interact. energy: -1.318 local terms energy: -153.225581 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 2.371 (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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -512.950892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.459858 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.262 local terms energy: -135.708155 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 2.509 (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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -501.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134215 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -127.786 Base-Backbone interact. energy: 1.118 local terms energy: -132.522963 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -447.499628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.499628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.813298 (E_RNA) where: Base-Base interactions energy: -325.170 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.613 local terms energy: -129.029770 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -447.401774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281816 (E_RNA) where: Base-Base interactions energy: -329.887 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.086 local terms energy: -124.309275 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 6.880 (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: 280 Temperature: 0.900000 Total energy: -592.228174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398834 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.075 local terms energy: -161.533918 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -599.464503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582692 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.001 local terms energy: -163.855662 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.869809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554842 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.002 local terms energy: -155.575926 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.744 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -536.784765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.784765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298862 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.046 local terms energy: -148.040693 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -542.853182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.853182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515101 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.141 local terms energy: -144.506907 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -40.695 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -528.171141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696790 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.648 local terms energy: -135.618052 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -39.899 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: 280 Temperature: 1.200000 Total energy: -529.902639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.902639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656763 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -145.661 Base-Backbone interact. energy: 1.288 local terms energy: -141.758469 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -501.698401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.698401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790999 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -138.962 Base-Backbone interact. energy: -1.691 local terms energy: -137.355332 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -466.768050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.768050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.196099 (E_RNA) where: Base-Base interactions energy: -354.161 where: short stacking energy: -126.985 Base-Backbone interact. energy: 0.792 local terms energy: -117.827114 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 4.428 (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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -440.207349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.645583 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -125.134 Base-Backbone interact. energy: 0.461 local terms energy: -100.816183 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -594.066560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528479 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.046 local terms energy: -161.978518 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.548212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010888 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -152.559235 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.645 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.103334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445916 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.074 local terms energy: -159.768231 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -52.912 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -552.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306121 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.150 local terms energy: -144.301282 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -42.502 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -539.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397788 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -148.032 Base-Backbone interact. energy: 2.152 local terms energy: -143.607530 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -38.487 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -521.203364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576495 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.736 local terms energy: -138.629418 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -510.374109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844336 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -144.030 Base-Backbone interact. energy: -1.211 local terms energy: -128.484695 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -480.184155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793876 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -128.129 Base-Backbone interact. energy: 0.699 local terms energy: -121.869712 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -35.111 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -479.279420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937536 (E_RNA) where: Base-Base interactions energy: -359.588 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.483 local terms energy: -120.867089 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.658 (S_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: 281 Temperature: 1.350000 Total energy: -484.898906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646354 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.389 local terms energy: -128.940957 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.747 (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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.995320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091679 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -158.951255 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -591.544784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848359 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.187393 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -565.598321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793326 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.156 local terms energy: -151.275927 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -43.508 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.364998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762733 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.006 local terms energy: -161.648845 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.469 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: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -523.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685112 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.428 local terms energy: -132.672628 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.320 (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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -528.035993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495739 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.108 local terms energy: -135.759193 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -40.661 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -502.649825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.649825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892335 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.050 local terms energy: -129.110906 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -479.209709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435871 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.172 local terms energy: -129.579414 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 3.226 (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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -497.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309262 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -141.940 Base-Backbone interact. energy: -1.175 local terms energy: -133.158404 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -459.199138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.199138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524408 (E_RNA) where: Base-Base interactions energy: -335.973 where: short stacking energy: -123.101 Base-Backbone interact. energy: 2.260 local terms energy: -132.887793 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.487044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703863 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.001 local terms energy: -161.529729 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.043 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: 283 Temperature: 0.950000 Total energy: -600.596974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009735 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.001 local terms energy: -162.594281 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -568.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926598 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.666 local terms energy: -154.368208 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -42.166 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: 283 Temperature: 1.050000 Total energy: -582.364220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.364220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678950 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.004 local terms energy: -153.182781 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.380 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -529.923272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609740 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -145.466 Base-Backbone interact. energy: 3.427 local terms energy: -135.159207 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.677 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -519.952160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.952160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.878576 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.605 local terms energy: -130.974382 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. 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: -505.764599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652392 (E_RNA) where: Base-Base interactions energy: -369.597 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.089 local terms energy: -139.144281 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.888 (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: 283 Temperature: 1.250000 Total energy: -483.256087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.256087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.247763 (E_RNA) where: Base-Base interactions energy: -358.579 where: short stacking energy: -132.637 Base-Backbone interact. energy: 7.093 local terms energy: -134.520649 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -484.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935526 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -130.860 Base-Backbone interact. energy: 2.819 local terms energy: -125.235070 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -37.495 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -450.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.903065 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.246 local terms energy: -121.894574 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -603.640873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829345 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.000 local terms energy: -166.799117 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.087348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304609 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.000 local terms energy: -154.709720 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.028 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: 284 Temperature: 1.000000 Total energy: -555.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052923 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -147.738 Base-Backbone interact. energy: 1.512 local terms energy: -148.764527 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -44.287 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -578.205823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230524 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.002 local terms energy: -144.817662 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -537.868506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503156 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.480 local terms energy: -146.573307 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.666 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -511.506704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.506704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.089654 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.374 local terms energy: -131.366076 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. 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: -507.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624011 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -133.799 Base-Backbone interact. energy: -1.347 local terms energy: -128.996100 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -34.551 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -465.478242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.478242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.045909 (E_RNA) where: Base-Base interactions energy: -335.987 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.617 local terms energy: -137.634836 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -486.104471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.686129 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.382 local terms energy: -124.663363 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -463.802176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.802176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691350 (E_RNA) where: Base-Base interactions energy: -352.005 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.224 local terms energy: -116.027736 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -599.824971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.203876 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.575 local terms energy: -160.020263 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.124 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -594.092868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164933 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -155.777630 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -555.041382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172037 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -152.846 Base-Backbone interact. energy: 0.083 local terms energy: -148.514059 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -538.700737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059303 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -147.547 Base-Backbone interact. energy: 0.190 local terms energy: -133.775638 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.359 (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: 285 Temperature: 1.100000 Total energy: -575.470677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740694 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.575 local terms energy: -161.638465 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -521.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.940096 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -138.138 Base-Backbone interact. energy: -1.966 local terms energy: -142.147980 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -40.224 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: 285 Temperature: 1.200000 Total energy: -509.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678837 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -143.336 Base-Backbone interact. energy: 1.099 local terms energy: -124.327152 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.201 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -493.970007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839251 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -126.991 Base-Backbone interact. energy: 0.117 local terms energy: -137.252662 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -447.612330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.612330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.147716 (E_RNA) where: Base-Base interactions energy: -328.496 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.912 local terms energy: -123.739380 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 5.535 (S_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: 285 Temperature: 1.350000 Total energy: -481.564308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.564308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221759 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -133.956 Base-Backbone interact. energy: 4.461 local terms energy: -121.469455 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -601.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365527 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.005 local terms energy: -165.786876 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.680 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.972873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996971 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.251 local terms energy: -169.091648 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -566.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241374 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.050 local terms energy: -154.516780 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -542.071830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154528 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -149.402 Base-Backbone interact. energy: 0.019 local terms energy: -142.607325 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -528.882911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.882911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.145398 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.604 local terms energy: -135.952934 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.644770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867837 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.240 local terms energy: -153.726020 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875835 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -137.997 Base-Backbone interact. energy: 0.556 local terms energy: -124.395419 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -493.286670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.286670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979446 (E_RNA) where: Base-Base interactions energy: -363.988 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.925 local terms energy: -131.066291 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 2.693 (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: 286 Temperature: 1.300000 Total energy: -508.672948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561996 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.327 local terms energy: -135.996525 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.889 (S_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: 286 Temperature: 1.350000 Total energy: -465.751902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.240332 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -136.420 Base-Backbone interact. energy: 2.378 local terms energy: -125.931310 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -601.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801893 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.001 local terms energy: -166.941989 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -50.186 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: 287 Temperature: 0.950000 Total energy: -597.533411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711243 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -162.009 Base-Backbone interact. energy: 1.964 local terms energy: -165.696673 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.430 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -548.579704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049819 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.396 local terms energy: -148.557643 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -41.187 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -540.723134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.790851 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.580 local terms energy: -140.313390 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -522.400267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.400267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.091331 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.344 local terms energy: -130.255254 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -36.732 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.954990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188790 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.000 local terms energy: -146.383684 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -46.074 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: 287 Temperature: 1.200000 Total energy: -499.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.253084 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -133.706 Base-Backbone interact. energy: -1.111 local terms energy: -135.165739 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.020734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358409 (E_RNA) where: Base-Base interactions energy: -361.906 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.248 local terms energy: -136.205186 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -470.582347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.361877 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -121.820 Base-Backbone interact. energy: 2.884 local terms energy: -121.787996 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 1.780 (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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -478.353377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869650 (E_RNA) where: Base-Base interactions energy: -356.215 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.861 local terms energy: -123.793293 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 2.516 (S_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: 288 Temperature: 0.900000 Total energy: -601.971406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242702 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -171.980568 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.625711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729355 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.003 local terms energy: -165.179207 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -536.363640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501709 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -145.756 Base-Backbone interact. energy: 0.223 local terms energy: -147.707234 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -544.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.908874 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -143.580 Base-Backbone interact. energy: 1.003 local terms energy: -142.925097 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -576.350706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716012 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.165 local terms energy: -149.598181 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -46.811 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -516.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460656 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.307 local terms energy: -133.020627 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -510.626702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470089 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -135.028 Base-Backbone interact. energy: 0.611 local terms energy: -140.950386 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.843 (S_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: 288 Temperature: 1.250000 Total energy: -509.060688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710756 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.715 local terms energy: -125.263888 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -41.962 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -463.961239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.961239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.208084 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -126.047 Base-Backbone interact. energy: 2.155 local terms energy: -130.743059 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 2.247 (S_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: 288 Temperature: 1.350000 Total energy: -467.468585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226842 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.383 local terms energy: -119.183610 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 5.758 (S_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: 289 Temperature: 0.900000 Total energy: -603.039376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345649 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.280 local terms energy: -165.315996 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.172450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583195 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.698 local terms energy: -163.879692 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -52.356 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -544.005070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158169 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.650 local terms energy: -147.606515 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.711710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817335 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.000 local terms energy: -166.435695 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -534.795051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.795051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921587 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.395 local terms energy: -136.421534 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.653 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -506.789107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.789107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158640 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -133.617 Base-Backbone interact. energy: 7.052 local terms energy: -136.850736 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -515.272785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870778 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -145.569 Base-Backbone interact. energy: 4.722 local terms energy: -129.674062 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -499.957205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.957205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.239918 (E_RNA) where: Base-Base interactions energy: -382.187 where: short stacking energy: -138.837 Base-Backbone interact. energy: 1.079 local terms energy: -120.131800 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -39.044 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: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -479.699672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.585557 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.575 local terms energy: -129.704739 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.886 (S_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: 289 Temperature: 1.350000 Total energy: -484.451290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.000583 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.916 local terms energy: -136.505685 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.953016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.200778 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.002 local terms energy: -165.444131 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -591.382753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545659 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.004 local terms energy: -156.254637 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.603705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105267 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.002 local terms energy: -163.970315 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.511 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -540.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501677 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -144.164 Base-Backbone interact. energy: 0.396 local terms energy: -145.454687 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -39.851 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -531.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.311417 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -139.078 Base-Backbone interact. energy: 1.346 local terms energy: -141.018270 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.920 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -529.983534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592812 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -141.391 Base-Backbone interact. energy: 0.265 local terms energy: -142.262392 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -40.995 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -522.396060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.396060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.844069 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -143.491 Base-Backbone interact. energy: 2.481 local terms energy: -146.913390 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.448 (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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -491.973524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.222575 (E_RNA) where: Base-Base interactions energy: -354.515 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.399 local terms energy: -138.308371 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -508.521706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519495 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -142.457 Base-Backbone interact. energy: -1.171 local terms energy: -133.137758 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -483.058450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.058450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.863320 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.124 local terms energy: -125.464874 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.655118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889126 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.002 local terms energy: -166.143121 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.373 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370352 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -163.766911 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.376 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872443 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.003 local terms energy: -160.049617 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -531.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462264 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -140.510 Base-Backbone interact. energy: 0.236 local terms energy: -138.932072 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.470 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -531.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165681 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.746 local terms energy: -140.495983 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -525.907491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.466868 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.778 local terms energy: -151.873768 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -36.460 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -527.165468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041595 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.988 local terms energy: -134.432923 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -519.151027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463608 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -147.935 Base-Backbone interact. energy: 0.878 local terms energy: -128.424040 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.823 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -496.812003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.342402 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -138.854 Base-Backbone interact. energy: 2.207 local terms energy: -125.942309 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -475.075655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767452 (E_RNA) where: Base-Base interactions energy: -348.555 where: short stacking energy: -123.661 Base-Backbone interact. energy: 6.708 local terms energy: -133.921265 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -31.867 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681529 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -171.032528 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -591.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355852 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.043 local terms energy: -159.541780 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.315 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -587.511677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803745 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.163 local terms energy: -166.017523 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.472 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -538.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014251 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.145 local terms energy: -134.931667 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.776 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -524.564580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330475 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.322 local terms energy: -140.579582 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -523.728767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305388 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.568 local terms energy: -140.124637 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -525.390679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.390679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133514 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -136.753 Base-Backbone interact. energy: 5.599 local terms energy: -135.185450 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -519.050349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.459561 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.331 local terms energy: -140.833367 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -40.354 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -500.881038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445668 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.600 local terms energy: -114.977402 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -37.542 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -446.662936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.662936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.296854 (E_RNA) where: Base-Base interactions energy: -335.355 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.048 local terms energy: -114.893733 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.600831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.600831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767789 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.001 local terms energy: -169.940526 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.994922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369990 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.007 local terms energy: -163.540419 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.958 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -584.585798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871018 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.010 local terms energy: -163.417826 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -543.311935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989339 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -148.854 Base-Backbone interact. energy: 0.602 local terms energy: -136.901127 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -39.241 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -526.379862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848352 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.022 local terms energy: -144.020391 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.468 (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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -538.207351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638765 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -138.805 Base-Backbone interact. energy: 0.005 local terms energy: -147.179416 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -522.027531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493085 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.275 local terms energy: -131.230802 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -506.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146667 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -138.549 Base-Backbone interact. energy: 1.075 local terms energy: -132.976693 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -504.350279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688911 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.499 local terms energy: -135.379911 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.187 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -486.978239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.978239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546340 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -128.590 Base-Backbone interact. energy: 1.381 local terms energy: -140.523901 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964383 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.007 local terms energy: -169.250542 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.786 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.868509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976466 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.230 local terms energy: -164.469206 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.135042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464757 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.289 local terms energy: -163.329176 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -538.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528016 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.052 local terms energy: -146.187164 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -39.987 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -539.315955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281746 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -150.893 Base-Backbone interact. energy: 0.857 local terms energy: -144.577501 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -530.762250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229644 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -143.528 Base-Backbone interact. energy: 2.125 local terms energy: -139.809620 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.426 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -513.873891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795182 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.354 local terms energy: -128.149376 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -514.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648621 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.064 local terms energy: -134.773528 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -41.206 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -513.055165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.978629 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.550 local terms energy: -127.651966 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -470.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481118 (E_RNA) where: Base-Base interactions energy: -343.608 where: short stacking energy: -129.092 Base-Backbone interact. energy: 1.296 local terms energy: -133.966654 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.884128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105425 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.000 local terms energy: -168.495037 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -591.177937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457990 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.570868 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -584.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998200 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.043 local terms energy: -156.131013 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.212 (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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -545.874065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258260 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.259 local terms energy: -153.183097 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.384 (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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -551.482897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258350 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -150.981 Base-Backbone interact. energy: 0.760 local terms energy: -152.443525 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -538.843695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219994 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.161 local terms energy: -140.439173 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.048 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -523.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.311595 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -142.215 Base-Backbone interact. energy: -1.050 local terms energy: -135.375086 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -510.572504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.507917 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -143.637 Base-Backbone interact. energy: 0.637 local terms energy: -132.235799 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -497.630811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.630811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.160171 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -135.089 Base-Backbone interact. energy: -1.984 local terms energy: -123.743673 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.302708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.302574 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.462 local terms energy: -120.735232 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820785 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.008 local terms energy: -163.495014 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -599.215504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525110 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -168.553938 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -52.191 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.026700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303608 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.618029 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.570 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -554.831188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224893 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -149.112 Base-Backbone interact. energy: 0.776 local terms energy: -154.112653 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 2.394 (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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -541.855626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285172 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -149.016 Base-Backbone interact. energy: 3.760 local terms energy: -145.044812 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.371 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: 296 Temperature: 1.150000 Total energy: -521.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050182 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -138.190 Base-Backbone interact. energy: 0.481 local terms energy: -140.453315 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.545 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -529.228168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846201 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -148.898 Base-Backbone interact. energy: 0.685 local terms energy: -133.320032 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -39.827 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -504.243610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911452 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -139.487 Base-Backbone interact. energy: 0.775 local terms energy: -138.215671 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -35.960 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -500.336321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.049685 (E_RNA) where: Base-Base interactions energy: -365.410 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.046 local terms energy: -136.593516 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -477.075292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.075292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.901007 (E_RNA) where: Base-Base interactions energy: -349.502 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.754 local terms energy: -128.645711 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.515 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476036 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.002 local terms energy: -165.782164 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.103852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419925 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.002 local terms energy: -175.480383 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498528 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.004 local terms energy: -161.471588 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.168 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -543.349495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888999 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -146.126 Base-Backbone interact. energy: 1.068 local terms energy: -139.442422 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.264 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -540.870344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820774 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -147.676 Base-Backbone interact. energy: 2.273 local terms energy: -148.266400 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.613 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -528.725271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506127 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.428 local terms energy: -133.018953 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -515.042113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.964948 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.316 local terms energy: -134.629079 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -507.898841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.351784 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.245 local terms energy: -137.697663 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -498.334305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.334305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.750813 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.794 local terms energy: -136.638392 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -37.128 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -462.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.867186 (E_RNA) where: Base-Base interactions energy: -351.306 where: short stacking energy: -128.898 Base-Backbone interact. energy: 0.323 local terms energy: -112.883804 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 1.571 (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: 298 Temperature: 0.900000 Total energy: -602.205424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556337 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.448 local terms energy: -161.622650 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.700493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888014 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.156 local terms energy: -164.113511 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.210 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -592.730122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179075 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.216 local terms energy: -165.930201 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -540.590825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349426 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -152.041 Base-Backbone interact. energy: 3.548 local terms energy: -141.770867 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -36.970 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -540.499705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229121 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -146.585 Base-Backbone interact. energy: 0.428 local terms energy: -146.146352 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -40.156 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -532.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924632 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -149.232 Base-Backbone interact. energy: 0.906 local terms energy: -135.120268 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.153 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -535.846658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212704 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.075 local terms energy: -141.147656 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.655 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: 298 Temperature: 1.250000 Total energy: -511.710268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.710268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695191 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.537 local terms energy: -136.318539 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.370 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -498.343473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.343473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926137 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.433 local terms energy: -130.331198 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -499.340652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.163615 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.156 local terms energy: -134.325413 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -35.966 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869023 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -159.901362 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051815 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.034833 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.376963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524045 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.000 local terms energy: -159.662319 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -547.314166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841394 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -146.735 Base-Backbone interact. energy: 0.437 local terms energy: -146.241144 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -42.158 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -528.194486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858976 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.547 local terms energy: -131.816588 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.675 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -531.490789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.852582 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -147.506 Base-Backbone interact. energy: 0.610 local terms energy: -135.260070 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -512.661408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.661408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314161 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -136.017 Base-Backbone interact. energy: -1.215 local terms energy: -140.165641 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -508.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974512 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.555 local terms energy: -132.721073 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.386 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -513.139390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374915 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -137.259 Base-Backbone interact. energy: 1.332 local terms energy: -129.377627 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -489.892489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461286 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -137.165 Base-Backbone interact. energy: 0.576 local terms energy: -131.086681 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.118060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183948 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.198059 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -584.295991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390136 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.002 local terms energy: -152.517861 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -578.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905331 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.002 local terms energy: -154.409053 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.848 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -543.468614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237835 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -147.265 Base-Backbone interact. energy: 0.013 local terms energy: -138.460579 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.769 (S_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: 300 Temperature: 1.100000 Total energy: -528.582485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104440 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.880 local terms energy: -136.327655 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -40.121 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -539.629325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409461 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -150.729 Base-Backbone interact. energy: 1.486 local terms energy: -139.605597 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -43.027 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -505.398286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.398286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190423 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.218 local terms energy: -126.680196 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -498.262411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.262411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715284 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.045 local terms energy: -140.214805 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -504.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872590 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.739 local terms energy: -124.646809 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 1.396 (S_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: 300 Temperature: 1.350000 Total energy: -479.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153587 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.214 local terms energy: -124.021725 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280404 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.000 local terms energy: -167.247889 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.520 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -591.969016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100555 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -161.323 Base-Backbone interact. energy: -1.095 local terms energy: -162.412986 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -578.368915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922077 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.001 local terms energy: -159.111967 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -532.360577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393645 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -139.107 Base-Backbone interact. energy: 3.954 local terms energy: -155.879044 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -524.992246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234450 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.218 local terms energy: -145.836968 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -541.882190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419745 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.023 local terms energy: -139.554274 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.537 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -510.763666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320042 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -136.111 Base-Backbone interact. energy: -1.629 local terms energy: -137.204202 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -501.616370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177109 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.024 local terms energy: -123.176394 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -497.216181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067477 (E_RNA) where: Base-Base interactions energy: -357.233 where: short stacking energy: -140.936 Base-Backbone interact. energy: 2.484 local terms energy: -144.318518 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -492.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.232836 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -134.741 Base-Backbone interact. energy: 0.344 local terms energy: -128.581007 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -603.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926521 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.002 local terms energy: -164.710311 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.412 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -589.893751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942781 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.099 local terms energy: -159.551810 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -579.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656652 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -152.530769 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -536.843505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.843505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120115 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -142.644 Base-Backbone interact. energy: 2.845 local terms energy: -144.893667 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -544.373178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.312796 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -149.601 Base-Backbone interact. energy: 0.666 local terms energy: -149.560726 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -41.933 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -517.542023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.192134 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -140.662 Base-Backbone interact. energy: -1.049 local terms energy: -136.257889 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -507.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877773 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -129.442 Base-Backbone interact. energy: -1.804 local terms energy: -129.087699 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.765 (S_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: 302 Temperature: 1.250000 Total energy: -513.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454657 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -145.973 Base-Backbone interact. energy: 1.272 local terms energy: -118.372608 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -496.703429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.796934 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.124 local terms energy: -127.137902 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -479.375908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.375908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909560 (E_RNA) where: Base-Base interactions energy: -356.211 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.924 local terms energy: -124.774793 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599772 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.299 local terms energy: -169.863018 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.416019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565170 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.496113 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.270 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.358277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616768 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.239 local terms energy: -161.976811 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.404 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -545.891616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134541 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -139.056 Base-Backbone interact. energy: 1.338 local terms energy: -154.781715 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -538.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168171 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -141.808 Base-Backbone interact. energy: 1.485 local terms energy: -145.700818 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -516.802435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078032 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -137.968 Base-Backbone interact. energy: 2.528 local terms energy: -139.038897 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -522.978462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812370 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -142.582 Base-Backbone interact. energy: -1.084 local terms energy: -132.451993 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.927 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -493.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504744 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.661 local terms energy: -141.925048 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -509.522236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.483768 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -135.600 Base-Backbone interact. energy: 0.505 local terms energy: -132.079520 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.962 (S_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: 303 Temperature: 1.350000 Total energy: -471.853497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.872720 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.458 local terms energy: -111.934198 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.677478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766949 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -170.422439 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -599.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658565 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.635 local terms energy: -167.395816 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.436 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -580.356180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837424 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.394 local terms energy: -157.071475 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.348 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -551.026723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445563 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -146.523 Base-Backbone interact. energy: -1.775 local terms energy: -155.084356 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.488 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -528.523856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.523856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097316 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -146.091 Base-Backbone interact. energy: 1.429 local terms energy: -134.970242 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -507.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.095209 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -138.954 Base-Backbone interact. energy: -2.024 local terms energy: -132.453142 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 1.210 (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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -510.673703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.673703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313784 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -133.464 Base-Backbone interact. energy: 2.006 local terms energy: -133.356326 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -495.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949875 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.703 local terms energy: -123.794578 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -464.323518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.323518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.322953 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.223 local terms energy: -120.491382 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -496.513768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.513768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445011 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.060 local terms energy: -145.708867 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 3.931 (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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.798761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958137 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.000 local terms energy: -166.897161 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.180 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: 305 Temperature: 0.950000 Total energy: -600.692109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766642 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.002 local terms energy: -163.828135 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853966 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.001 local terms energy: -160.437408 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.237 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -552.871516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237600 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -148.365 Base-Backbone interact. energy: -1.002 local terms energy: -149.976668 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -530.746879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.746879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.271655 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -137.591 Base-Backbone interact. energy: 2.722 local terms energy: -149.099766 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.439 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -536.679171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257118 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.460 local terms energy: -133.925842 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -499.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618792 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -142.288 Base-Backbone interact. energy: 0.140 local terms energy: -127.201888 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 3.019 (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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -492.929961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.929961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637122 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -134.362 Base-Backbone interact. energy: 2.578 local terms energy: -131.476636 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -38.316 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -467.955571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678480 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -128.935 Base-Backbone interact. energy: 1.620 local terms energy: -122.100390 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -488.771280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.771280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298089 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.322 local terms energy: -146.443471 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -605.979652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096664 (E_RNA) where: Base-Base interactions energy: -452.852 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.003 local terms energy: -153.241940 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -52.394 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -598.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778818 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.000 local terms energy: -169.706159 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.988 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.595958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.595958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853039 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.165 local terms energy: -167.266300 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -46.810 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -542.483391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766110 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.917 local terms energy: -152.517525 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -539.170972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662165 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.048 local terms energy: -136.987928 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -534.363128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344815 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -142.462 Base-Backbone interact. energy: -1.758 local terms energy: -142.786805 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -522.324066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345982 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -146.269 Base-Backbone interact. energy: 1.585 local terms energy: -137.351315 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.795 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -486.462858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.958132 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.715 local terms energy: -120.241790 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -477.398101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039567 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.861 local terms energy: -128.361817 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 2.641 (S_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: 306 Temperature: 1.350000 Total energy: -470.069104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656386 (E_RNA) where: Base-Base interactions energy: -344.666 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.834 local terms energy: -132.974160 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -596.733013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986646 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.942664 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -590.231903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397509 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.157 local terms energy: -164.419870 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.850 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.265793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459700 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.402 local terms energy: -158.951553 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.243 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -553.676083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.903601 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -152.690 Base-Backbone interact. energy: 0.347 local terms energy: -143.509909 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -541.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.563760 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -145.839 Base-Backbone interact. energy: 0.480 local terms energy: -139.305419 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.222 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -519.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909209 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -143.237 Base-Backbone interact. energy: 0.871 local terms energy: -132.471094 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -37.691 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -515.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438506 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -143.728 Base-Backbone interact. energy: -1.479 local terms energy: -139.672539 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -511.938829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941338 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.172 local terms energy: -127.346560 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.447578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.447578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.606203 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.138 local terms energy: -122.519235 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -463.749301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.749301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134914 (E_RNA) where: Base-Base interactions energy: -350.578 where: short stacking energy: -125.182 Base-Backbone interact. energy: 0.501 local terms energy: -114.058016 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -602.387961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438527 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.575 local terms energy: -164.514845 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.388 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -592.923813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046200 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.004 local terms energy: -164.327328 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -555.618603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819630 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -153.869 Base-Backbone interact. energy: 0.614 local terms energy: -150.162068 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -42.413 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401582 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.041 local terms energy: -165.715904 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.991 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -534.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139605 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.349 local terms energy: -147.130807 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -527.131377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.131377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.637235 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.408 local terms energy: -140.632923 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -512.806628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409413 (E_RNA) where: Base-Base interactions energy: -390.504 where: short stacking energy: -146.572 Base-Backbone interact. energy: -1.251 local terms energy: -121.653978 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -38.100 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -511.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324298 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -137.804 Base-Backbone interact. energy: 6.823 local terms energy: -151.727796 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -41.968 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -479.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.836648 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -132.341 Base-Backbone interact. energy: 0.488 local terms energy: -133.963167 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -462.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274219 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -120.171 Base-Backbone interact. energy: 2.254 local terms energy: -124.323081 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156196 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.001 local terms energy: -171.162286 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.813 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.357298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.717659 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.650495 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.805 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -564.216596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628185 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.932 local terms energy: -142.120350 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -40.847 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -584.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444837 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.011 local terms energy: -165.858387 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -48.821 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -545.652684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382132 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -155.275 Base-Backbone interact. energy: -1.455 local terms energy: -148.760273 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -39.952 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -521.735754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856897 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.020 local terms energy: -148.300274 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -512.959282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.777029 (E_RNA) where: Base-Base interactions energy: -377.188 where: short stacking energy: -141.462 Base-Backbone interact. energy: -1.672 local terms energy: -136.916628 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -488.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147590 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.726 local terms energy: -123.869401 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.661 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -487.744464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418679 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.786 local terms energy: -125.785808 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 3.674 (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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -488.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939487 (E_RNA) where: Base-Base interactions energy: -353.880 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.917 local terms energy: -136.976649 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.657 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -596.162792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353409 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.003 local terms energy: -160.242443 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217177 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.000 local terms energy: -158.760992 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.266 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -583.567740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482984 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.042 local terms energy: -157.858698 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.536 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -549.021849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682508 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.016 local terms energy: -147.721051 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -44.808 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -531.655567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218435 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.941 local terms energy: -142.048924 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.438 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -518.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414593 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -144.737 Base-Backbone interact. energy: 7.467 local terms energy: -146.688032 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.602 (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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -517.010482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.595030 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.138 local terms energy: -134.888057 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -493.272411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.272411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276676 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -133.465 Base-Backbone interact. energy: 0.583 local terms energy: -131.416284 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -482.854129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.854129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.199372 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -134.656 Base-Backbone interact. energy: 1.375 local terms energy: -120.431338 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.345 (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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.251702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.251702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535712 (E_RNA) where: Base-Base interactions energy: -375.479 where: short stacking energy: -133.850 Base-Backbone interact. energy: -1.244 local terms energy: -105.812337 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -600.827877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998562 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.042 local terms energy: -165.050663 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047852 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.282 local terms energy: -163.166911 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.771 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -596.746835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941114 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.290 local terms energy: -158.911693 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -561.449637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652637 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -150.528 Base-Backbone interact. energy: 0.180 local terms energy: -158.890858 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -43.190 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.629368 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -139.987 Base-Backbone interact. energy: -1.230 local terms energy: -148.066667 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -517.878969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972198 (E_RNA) where: Base-Base interactions energy: -383.234 where: short stacking energy: -141.643 Base-Backbone interact. energy: -1.280 local terms energy: -134.458441 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -520.150886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.150886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032487 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -137.671 Base-Backbone interact. energy: 3.674 local terms energy: -143.237409 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.546 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.458664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.458664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329108 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.096 local terms energy: -128.021677 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.870 (S_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: -477.139969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.139969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.990029 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -129.006 Base-Backbone interact. energy: 0.136 local terms energy: -121.255520 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 1.850 (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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -491.020960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360479 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.978 local terms energy: -128.416547 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -597.155768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.155768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482395 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.000 local terms energy: -166.275587 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -587.059855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122920 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.001 local terms energy: -153.669450 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.616490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785774 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.001 local terms energy: -156.673462 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.690 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -550.879874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.799494 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.211 local terms energy: -143.607430 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.920 (S_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: 312 Temperature: 1.100000 Total energy: -534.178091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240529 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.006 local terms energy: -144.279443 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -530.778983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.778983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878966 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.442 local terms energy: -135.449338 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 1.100 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -508.099066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.099066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626324 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.104 local terms energy: -130.115035 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -506.328439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.477546 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -139.739 Base-Backbone interact. energy: 3.326 local terms energy: -129.849667 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.149 (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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -486.200217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.200217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896888 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.635 local terms energy: -136.958823 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -37.991 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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -484.352870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.266531 (E_RNA) where: Base-Base interactions energy: -359.026 where: short stacking energy: -129.218 Base-Backbone interact. energy: -1.282 local terms energy: -129.959244 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417024 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.002 local terms energy: -165.880716 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -49.689 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -590.032003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310150 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.007 local terms energy: -159.250962 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -609.311713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.671295 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.000 local terms energy: -169.709573 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -547.107618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.277538 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.501 local terms energy: -146.213636 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -35.869 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -561.408180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554924 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.129 local terms energy: -150.281879 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -531.647856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.647856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510943 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -147.906 Base-Backbone interact. energy: 0.989 local terms energy: -148.812667 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -527.837783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567556 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -150.491 Base-Backbone interact. energy: 1.441 local terms energy: -135.881787 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.714 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -507.352306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.352306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234811 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.201 local terms energy: -134.864615 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -461.068224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.728266 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.699 local terms energy: -122.323546 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -500.644148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.644148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639993 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.185 local terms energy: -133.896945 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 3.996 (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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -595.470012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848835 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -168.523894 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.798 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -598.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135507 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.418 local terms energy: -164.553544 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.421 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -549.853931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503274 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -152.598 Base-Backbone interact. energy: -1.211 local terms energy: -144.257977 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.800755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271628 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.004 local terms energy: -161.232255 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -51.292 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -532.280303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.212831 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.255 local terms energy: -149.985564 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -573.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256365 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.238 local terms energy: -154.781160 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -531.205400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011689 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.990 local terms energy: -152.588268 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -43.817 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606247 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.479 local terms energy: -133.236650 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.719 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -492.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858975 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -129.189 Base-Backbone interact. energy: 1.000 local terms energy: -125.415157 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.785 (S_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: 314 Temperature: 1.350000 Total energy: -428.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583728 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.468 local terms energy: -127.280473 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 5.146 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -604.792905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073146 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.494 local terms energy: -164.107363 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -590.725555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092311 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.212 local terms energy: -157.905703 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.775 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -543.928756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215818 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -154.040 Base-Backbone interact. energy: 1.582 local terms energy: -130.774148 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -34.899 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.703988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631784 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.003 local terms energy: -156.621423 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -538.181794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789257 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -143.888 Base-Backbone interact. energy: -1.310 local terms energy: -139.703016 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -37.206 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.186294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518701 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.003 local terms energy: -152.417432 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -489.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.978279 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -136.449 Base-Backbone interact. energy: 0.960 local terms energy: -123.823367 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -36.562 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -494.923978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405358 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.118 local terms energy: -136.918502 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.481 (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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -493.970736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735186 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -140.617 Base-Backbone interact. energy: 0.909 local terms energy: -114.253133 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -35.069 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -396.595642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.595642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.489442 (E_RNA) where: Base-Base interactions energy: -278.059 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.017 local terms energy: -125.413351 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -599.516645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557897 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.002 local terms energy: -166.532800 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -590.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282548 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.007 local terms energy: -159.700541 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.033 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -579.926961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114494 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.554440 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.325 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -538.267415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604233 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.748 local terms energy: -132.335311 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -37.616 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -570.034094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.034094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330646 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.000 local terms energy: -148.060668 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -517.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837676 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.906 local terms energy: -134.790416 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -512.074875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707985 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.932 local terms energy: -122.791091 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -503.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.267478 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -135.468 Base-Backbone interact. energy: 0.539 local terms energy: -127.652331 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -488.787662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511961 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -133.913 Base-Backbone interact. energy: 3.218 local terms energy: -125.477902 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -409.881391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.881391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.379743 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.907 local terms energy: -122.129489 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -596.927189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110242 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.314 local terms energy: -157.167998 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.711 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958248 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.087 local terms energy: -164.068355 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -589.823084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022775 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -168.326 Base-Backbone interact. energy: -1.036 local terms energy: -154.521823 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -580.142535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304455 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.007 local terms energy: -148.769743 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -49.292 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -529.678420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.769699 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -145.886 Base-Backbone interact. energy: -1.229 local terms energy: -134.773797 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -503.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546270 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.799 local terms energy: -129.289191 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -530.721521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.721521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274565 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -143.548 Base-Backbone interact. energy: 5.859 local terms energy: -148.846093 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -41.537 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -512.167544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275287 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -146.162 Base-Backbone interact. energy: -1.134 local terms energy: -124.582220 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -514.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598286 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.359 local terms energy: -128.590882 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -477.839210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645360 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.239 local terms energy: -126.136428 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.806 (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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -599.759849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884841 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.002 local terms energy: -167.032853 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -596.211311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520286 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.977507 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.356 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -586.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580391 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -159.053825 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.964 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -579.286760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459012 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.003 local terms energy: -148.976150 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -531.336997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731958 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.105 local terms energy: -147.545789 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.395 (S_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: 318 Temperature: 1.150000 Total energy: -524.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152068 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.739 local terms energy: -140.365552 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 6.258 (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: 318 Temperature: 1.200000 Total energy: -517.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.870363 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.162 local terms energy: -130.532733 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -506.990052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916322 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -132.438 Base-Backbone interact. energy: 4.229 local terms energy: -128.081309 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.926 (S_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: 318 Temperature: 1.300000 Total energy: -501.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409714 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -140.825 Base-Backbone interact. energy: 1.447 local terms energy: -128.589841 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 1.490 (S_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: 318 Temperature: 1.350000 Total energy: -477.824277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.824277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997095 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.688 local terms energy: -121.249740 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252053 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.041 local terms energy: -162.442875 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -48.901 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: 319 Temperature: 0.950000 Total energy: -593.604635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768340 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.587 local terms energy: -165.760931 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.090 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.318239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475201 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.002 local terms energy: -155.334134 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.968 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: 319 Temperature: 1.050000 Total energy: -574.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239098 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.006 local terms energy: -150.981369 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -533.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469705 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.668 local terms energy: -140.321164 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.419 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -532.595950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.595950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312083 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -146.928 Base-Backbone interact. energy: 3.347 local terms energy: -142.741237 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -38.076 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -520.227349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162429 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -136.466 Base-Backbone interact. energy: 1.689 local terms energy: -137.335877 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -499.630769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302848 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.723 local terms energy: -121.412612 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -489.605806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110011 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -137.640 Base-Backbone interact. energy: 0.110 local terms energy: -129.570330 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 1.504 (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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -481.069710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.294441 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -127.725 Base-Backbone interact. energy: 0.785 local terms energy: -120.292879 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -35.580 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -591.912035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022161 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.737145 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.131473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315612 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.001 local terms energy: -169.641093 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -590.105780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221749 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -148.444609 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.960 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899135 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.395 local terms energy: -151.841581 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.022 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: 320 Temperature: 1.100000 Total energy: -535.541939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.860746 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.460 local terms energy: -138.570167 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.951 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -529.460827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.412759 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.086 local terms energy: -147.966504 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.952 (S_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: 320 Temperature: 1.200000 Total energy: -520.032397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.032397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333121 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -142.384 Base-Backbone interact. energy: 0.467 local terms energy: -135.754259 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -40.383 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -522.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294302 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -137.604 Base-Backbone interact. energy: -1.142 local terms energy: -144.677659 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -485.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141330 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.154 local terms energy: -133.167052 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 4.738 (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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -472.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665440 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.061 local terms energy: -124.616031 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.928901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157765 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.000 local terms energy: -168.894103 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.707 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462657 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.291 local terms energy: -163.902607 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.605951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885371 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.197 local terms energy: -158.989634 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.434 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039801 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.000 local terms energy: -149.093553 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.942 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: 321 Temperature: 1.100000 Total energy: -531.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.377354 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -146.179 Base-Backbone interact. energy: -1.328 local terms energy: -131.825594 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -40.180 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -521.685020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133264 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.582 local terms energy: -142.189715 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.198 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -515.195976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728185 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.663 local terms energy: -133.559023 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -42.153 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.953657 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -135.467 Base-Backbone interact. energy: 2.599 local terms energy: -118.369979 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.759 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -485.360870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342612 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -132.860 Base-Backbone interact. energy: -1.727 local terms energy: -125.092933 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -471.115208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.433849 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.827 local terms energy: -111.164124 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -604.035488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364846 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.003 local terms energy: -167.273386 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -593.440214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714246 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.218 local terms energy: -160.396570 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -583.497303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899374 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.693639 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -586.595134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617189 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.004 local terms energy: -156.619417 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -544.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536646 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.873 local terms energy: -144.159360 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -37.797 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -522.733924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133951 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -143.923 Base-Backbone interact. energy: 2.469 local terms energy: -134.688792 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.337 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: 322 Temperature: 1.200000 Total energy: -519.788767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546021 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -138.499 Base-Backbone interact. energy: 0.591 local terms energy: -135.335408 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -501.842285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697140 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -133.623 Base-Backbone interact. energy: 0.691 local terms energy: -134.161221 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -495.903985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.300854 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -137.333 Base-Backbone interact. energy: 1.846 local terms energy: -128.482357 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -473.610888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209085 (E_RNA) where: Base-Base interactions energy: -353.086 where: short stacking energy: -133.012 Base-Backbone interact. energy: 1.723 local terms energy: -124.845955 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.622699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191514 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.042 local terms energy: -171.251921 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.039 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -597.372663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925287 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.272 local terms energy: -157.827789 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.838 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -591.134932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504165 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.122 local terms energy: -157.136520 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.884262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077500 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.002 local terms energy: -157.359867 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.474 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -524.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.317677 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -141.176 Base-Backbone interact. energy: -1.196 local terms energy: -143.148893 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.237 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -532.386701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781710 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -132.865 Base-Backbone interact. energy: 0.618 local terms energy: -144.111269 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.419 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -513.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837208 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -142.460 Base-Backbone interact. energy: 1.657 local terms energy: -127.756269 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -509.115418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083555 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.125 local terms energy: -138.020648 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -39.716 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -489.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.668278 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.282 local terms energy: -130.203673 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -458.218505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426865 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -129.305 Base-Backbone interact. energy: 0.927 local terms energy: -126.780861 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -607.867278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112816 (E_RNA) where: Base-Base interactions energy: -444.703 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.165 local terms energy: -163.245202 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.677 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -599.345207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523527 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.000 local terms energy: -168.226538 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.348 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.867702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380198 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.280 local terms energy: -163.466883 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.543853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860094 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.010 local terms energy: -161.098359 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -554.426636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089686 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.060 local terms energy: -143.747255 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -515.319747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.319747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.007282 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.900 local terms energy: -134.440255 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -513.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201324 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -139.728 Base-Backbone interact. energy: 0.146 local terms energy: -142.295002 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -502.494472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.154263 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.848 local terms energy: -140.958956 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.538 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -482.057903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346515 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -125.692 Base-Backbone interact. energy: 4.790 local terms energy: -129.029457 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 2.289 (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: 324 Temperature: 1.350000 Total energy: -470.431676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.431676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291622 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -130.230 Base-Backbone interact. energy: 0.788 local terms energy: -121.151826 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.246882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334602 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -162.169118 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -593.751180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015990 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.008 local terms energy: -161.872012 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.196 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.222028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560219 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.999908 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.439 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -579.325892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801916 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -160.737279 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -547.285550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306884 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -145.965 Base-Backbone interact. energy: 4.287 local terms energy: -152.758380 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -40.836 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -512.951898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976218 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -140.211 Base-Backbone interact. energy: 0.040 local terms energy: -127.454530 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.232 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -516.557542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823948 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -144.192 Base-Backbone interact. energy: -2.198 local terms energy: -139.818311 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.266 (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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -499.558092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.688687 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.144 local terms energy: -132.520239 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -486.665046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203545 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.768 local terms energy: -117.882512 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 1.538 (S_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: 325 Temperature: 1.350000 Total energy: -489.209858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.209858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476153 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -134.699 Base-Backbone interact. energy: 0.848 local terms energy: -144.513308 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.301782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612612 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.158 local terms energy: -165.212343 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.384 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -596.571844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765446 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.803239 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.730260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300463 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.000 local terms energy: -162.313708 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -53.739 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -582.698654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837621 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.007 local terms energy: -157.247777 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -527.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159975 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -143.431 Base-Backbone interact. energy: 2.124 local terms energy: -131.485362 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -42.128 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -526.967035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629546 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -150.982 Base-Backbone interact. energy: 1.869 local terms energy: -132.885518 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -522.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481086 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -145.892 Base-Backbone interact. energy: 2.743 local terms energy: -138.061450 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -498.212114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.851741 (E_RNA) where: Base-Base interactions energy: -355.338 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.056 local terms energy: -143.457668 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.375 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -487.681042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.681042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666852 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -140.536 Base-Backbone interact. energy: 2.430 local terms energy: -123.441779 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.986 (S_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: 326 Temperature: 1.350000 Total energy: -491.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443302 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -132.445 Base-Backbone interact. energy: 1.538 local terms energy: -139.545003 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.764726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.154025 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.238 local terms energy: -159.734852 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.188 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: 327 Temperature: 0.950000 Total energy: -592.358313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779307 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.043 local terms energy: -158.513101 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -587.180312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445331 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.033229 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -568.453876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795622 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.001 local terms energy: -156.056724 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -529.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147374 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -150.651 Base-Backbone interact. energy: -1.181 local terms energy: -133.598448 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.740 (S_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: 327 Temperature: 1.150000 Total energy: -531.457060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164004 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -145.532 Base-Backbone interact. energy: 2.706 local terms energy: -138.274509 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -512.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288713 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.434 local terms energy: -132.166042 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -498.960050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.960050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.218537 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -136.978 Base-Backbone interact. energy: 0.528 local terms energy: -127.929916 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 1.258 (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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -491.780359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.067897 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.164 local terms energy: -133.697094 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.288 (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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -505.886556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.886556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154268 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -138.415 Base-Backbone interact. energy: -2.268 local terms energy: -130.588993 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.045193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301930 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.000 local terms energy: -169.194098 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.016 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012705 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.496 local terms energy: -168.326798 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -585.398788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675420 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.252 local terms energy: -163.123516 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -577.724617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422082 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.411 local terms energy: -145.336056 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.225 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -530.098872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577996 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -147.869 Base-Backbone interact. energy: 0.808 local terms energy: -141.119161 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 2.479 (S_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: 328 Temperature: 1.150000 Total energy: -517.358172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.165252 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.469 local terms energy: -142.174492 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -528.010407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360850 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -147.209 Base-Backbone interact. energy: 6.213 local terms energy: -145.223684 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -497.108743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432419 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -139.142 Base-Backbone interact. energy: 3.616 local terms energy: -131.136989 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -493.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840573 (E_RNA) where: Base-Base interactions energy: -358.572 where: short stacking energy: -132.650 Base-Backbone interact. energy: 1.183 local terms energy: -136.491095 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -474.228599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.228599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704568 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.008 local terms energy: -137.151187 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 3.476 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -604.888633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018181 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.000 local terms energy: -169.620104 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -50.167 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745661 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.240 local terms energy: -158.713525 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.059 (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: 329 Temperature: 1.000000 Total energy: -593.309976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424956 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.172 local terms energy: -164.356255 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.399358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572664 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.002 local terms energy: -158.162110 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -530.621084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.819122 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -143.966 Base-Backbone interact. energy: 3.761 local terms energy: -142.433015 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -537.773127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373605 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.529 local terms energy: -139.774152 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -40.718 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -526.319817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294666 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -148.518 Base-Backbone interact. energy: 0.999 local terms energy: -140.198849 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -488.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.957941 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -128.528 Base-Backbone interact. energy: 0.528 local terms energy: -128.870641 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -493.950499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028184 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -140.523 Base-Backbone interact. energy: 1.632 local terms energy: -133.541301 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -479.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.634663 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -125.464 Base-Backbone interact. energy: 0.517 local terms energy: -138.120790 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 4.358 (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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871384 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.001 local terms energy: -165.804346 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.672 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.448081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920969 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.691760 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -45.730 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -588.712179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860647 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.006 local terms energy: -155.677853 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.668 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195467 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -154.183072 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.822 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -534.574556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249398 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -136.667 Base-Backbone interact. energy: 3.002 local terms energy: -145.934776 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.159 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -500.882970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.882970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.454443 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.099 local terms energy: -134.566769 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 4.571 (S_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: 330 Temperature: 1.200000 Total energy: -527.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615811 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.493 local terms energy: -129.561315 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.143 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963953 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -134.246 Base-Backbone interact. energy: 0.380 local terms energy: -139.447080 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -483.588304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.588304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728693 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -150.731 Base-Backbone interact. energy: 0.971 local terms energy: -108.426059 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -2.650 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 2.140 (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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -437.804875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.804875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.174295 (E_RNA) where: Base-Base interactions energy: -318.796 where: short stacking energy: -115.694 Base-Backbone interact. energy: 0.071 local terms energy: -122.837993 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.782859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994108 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -159.499565 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.194 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -600.586493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.586493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848260 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.002 local terms energy: -164.813216 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.922 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -588.094882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488813 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.122 local terms energy: -160.918666 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.364 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: 331 Temperature: 1.050000 Total energy: -575.706297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125033 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.002 local terms energy: -151.990356 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.842 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: 331 Temperature: 1.100000 Total energy: -527.032307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977702 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -145.287 Base-Backbone interact. energy: 0.350 local terms energy: -140.499667 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -538.955766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.955766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646093 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -141.436 Base-Backbone interact. energy: 1.227 local terms energy: -152.441313 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -533.013105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.370469 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.334 local terms energy: -130.208783 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -498.183039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.693081 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -138.054 Base-Backbone interact. energy: 3.120 local terms energy: -138.362547 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -490.279663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479383 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -132.556 Base-Backbone interact. energy: -1.066 local terms energy: -131.023035 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -450.239123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.486676 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.240 local terms energy: -118.605549 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.771134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.771134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847060 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -168.974137 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -594.343854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451534 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.381733 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -590.454344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954743 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.002 local terms energy: -156.091602 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.020 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -571.404914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179639 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.157 local terms energy: -153.930972 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -530.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926265 (E_RNA) where: Base-Base interactions energy: -384.374 where: short stacking energy: -141.491 Base-Backbone interact. energy: 0.026 local terms energy: -146.577842 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.416 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -526.194360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977455 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.404 local terms energy: -143.061680 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -534.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.509781 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -143.982 Base-Backbone interact. energy: 1.553 local terms energy: -141.046556 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.469 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: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -495.865874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.865874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.111313 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -143.781 Base-Backbone interact. energy: 0.720 local terms energy: -115.467417 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -471.058715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448552 (E_RNA) where: Base-Base interactions energy: -351.710 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.006 local terms energy: -123.744594 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 4.390 (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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -493.831118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.831118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467999 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -137.995 Base-Backbone interact. energy: 3.145 local terms energy: -128.452508 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326400 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -178.188981 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.019 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: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -594.360975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628376 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.188 local terms energy: -162.301042 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.610 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -588.093710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790888 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.659213 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -50.392 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -573.427565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756646 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.491 local terms energy: -155.031960 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -526.875062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783150 (E_RNA) where: Base-Base interactions energy: -386.813 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.172 local terms energy: -140.797780 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.908 (S_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: -532.856079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499037 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.188 local terms energy: -143.572261 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.359 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -527.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438231 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.374 local terms energy: -143.007933 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.307 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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -494.767354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.767354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158839 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.188 local terms energy: -133.105945 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.737 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -456.787100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.182613 (E_RNA) where: Base-Base interactions energy: -340.801 where: short stacking energy: -119.591 Base-Backbone interact. energy: 4.907 local terms energy: -125.289259 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 4.396 (S_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: 333 Temperature: 1.350000 Total energy: -503.307131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605289 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.341 local terms energy: -131.985919 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.970815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250700 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.076 local terms energy: -162.742164 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.898142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126099 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.046 local terms energy: -160.021793 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.493994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579677 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.041 local terms energy: -163.642510 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -47.352 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.660961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990150 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.000 local terms energy: -161.067700 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -531.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975294 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -146.689 Base-Backbone interact. energy: 0.264 local terms energy: -138.972687 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.140 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -516.693903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.693903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255488 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.834 local terms energy: -142.563602 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.562 (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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -497.933913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.933913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205093 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.026 local terms energy: -126.236756 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -39.521 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -509.865227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068203 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -136.657 Base-Backbone interact. energy: 0.441 local terms energy: -135.603881 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 1.203 (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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -489.657931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.657931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263052 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -134.942 Base-Backbone interact. energy: 2.524 local terms energy: -130.873017 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -472.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.284764 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.099 local terms energy: -127.680287 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.871923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018363 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.002 local terms energy: -170.781434 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -594.647148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695666 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.002 local terms energy: -162.737120 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -585.198820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554107 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.576 local terms energy: -157.684555 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.177 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -584.197415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279713 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.003 local terms energy: -156.629678 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -535.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.048594 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.272 local terms energy: -144.614230 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -39.370 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -508.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902616 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.106 local terms energy: -148.005974 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -508.774132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078799 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -136.301 Base-Backbone interact. energy: 0.364 local terms energy: -139.409364 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -499.819433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.819433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907093 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -130.913 Base-Backbone interact. energy: 0.982 local terms energy: -141.635433 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -498.985104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.780423 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -140.288 Base-Backbone interact. energy: 0.411 local terms energy: -116.421379 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -440.884574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.884574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.881046 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -115.558 Base-Backbone interact. energy: 1.194 local terms energy: -119.582153 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 4.996 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.323038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648448 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.316875 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.883591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083280 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -165.489420 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -587.612934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098993 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.002 local terms energy: -151.887498 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.499 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.584585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806055 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -147.629065 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -47.023 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -529.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805599 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -141.908 Base-Backbone interact. energy: 0.973 local terms energy: -135.642414 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.952 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: 336 Temperature: 1.150000 Total energy: -513.330187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804926 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.236 local terms energy: -134.432593 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -515.291923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195194 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.865 local terms energy: -135.328479 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.903 (S_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: 336 Temperature: 1.250000 Total energy: -522.042338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.491541 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.298 local terms energy: -136.036062 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -489.778297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.778297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036335 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.247 local terms energy: -132.100358 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -394.372923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.058308 (E_RNA) where: Base-Base interactions energy: -297.441 where: short stacking energy: -115.510 Base-Backbone interact. energy: 0.322 local terms energy: -108.939246 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -593.845218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958251 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.379242 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -598.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597804 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.239 local terms energy: -164.789263 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -583.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629754 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.002 local terms energy: -161.236048 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.917 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: 337 Temperature: 1.050000 Total energy: -580.040887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519581 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.003 local terms energy: -155.649322 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -46.946 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -531.139989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783066 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.750 local terms energy: -139.330221 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -39.885 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -508.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192065 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.741 local terms energy: -138.525925 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -519.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278427 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -138.357 Base-Backbone interact. energy: 2.332 local terms energy: -143.074529 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -35.783 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -501.467040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.142193 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -132.432 Base-Backbone interact. energy: 1.126 local terms energy: -126.030380 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -496.783333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.044585 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -127.454 Base-Backbone interact. energy: 2.101 local terms energy: -137.587078 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -439.379031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.379031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509996 (E_RNA) where: Base-Base interactions energy: -322.991 where: short stacking energy: -124.975 Base-Backbone interact. energy: 1.492 local terms energy: -123.011420 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -593.725911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216984 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.920380 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -51.567 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091994 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.135 local terms energy: -161.282643 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.113 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -586.819073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939015 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.239 local terms energy: -162.928340 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.676199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887368 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.024 local terms energy: -154.066369 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.089 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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -536.856941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395320 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.672 local terms energy: -146.473117 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. 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: -510.453487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245606 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.846 local terms energy: -138.094646 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -501.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.128361 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -136.095 Base-Backbone interact. energy: 0.092 local terms energy: -137.050400 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -499.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.532531 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.593 local terms energy: -128.597073 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -456.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.165812 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -131.259 Base-Backbone interact. energy: 2.210 local terms energy: -127.470261 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -485.429315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.429315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522827 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -135.635 Base-Backbone interact. energy: 2.733 local terms energy: -120.127441 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -593.865105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355426 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.165 local terms energy: -166.640371 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -598.158802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446592 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.562999 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -50.227 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.166106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728042 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.042 local terms energy: -154.105093 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.501 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -571.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534419 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -152.942058 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.057 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -540.175769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561652 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.988 local terms energy: -139.457512 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.618 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -526.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683658 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -139.149 Base-Backbone interact. energy: -1.254 local terms energy: -139.400493 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.426458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.426458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.479039 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -143.913 Base-Backbone interact. energy: 0.660 local terms energy: -132.445235 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -513.344666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.344666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.816570 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -129.029 Base-Backbone interact. energy: 4.756 local terms energy: -138.829716 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -37.265 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -462.146732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445129 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.099 local terms energy: -129.061513 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -487.192605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.007106 (E_RNA) where: Base-Base interactions energy: -363.934 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.962 local terms energy: -123.110401 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.520759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870113 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.003 local terms energy: -163.338297 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.694 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -593.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737011 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.001 local terms energy: -158.513217 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398677 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.163204 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.220 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -578.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525348 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.724856 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -533.188811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.623756 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -148.573 Base-Backbone interact. energy: 1.690 local terms energy: -134.939764 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -37.366 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -523.688164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035426 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -149.268 Base-Backbone interact. energy: 1.523 local terms energy: -133.578060 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -488.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812486 (E_RNA) where: Base-Base interactions energy: -351.655 where: short stacking energy: -133.291 Base-Backbone interact. energy: -1.237 local terms energy: -138.920347 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 2.834 (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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -511.382861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.541672 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.306 local terms energy: -135.314139 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -502.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435865 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.832 local terms energy: -126.834786 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -445.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.736809 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -128.443 Base-Backbone interact. energy: 7.835 local terms energy: -117.257356 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 5.917 (S_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: 341 Temperature: 0.900000 Total energy: -590.333271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.333271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530102 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.002 local terms energy: -157.748057 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.559 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -585.886277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126878 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.366 local terms energy: -159.088869 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.119 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -578.332057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437311 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.004 local terms energy: -151.358396 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -46.029 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: 341 Temperature: 1.050000 Total energy: -594.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530564 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.490 local terms energy: -156.930411 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -538.180030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349431 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -149.623 Base-Backbone interact. energy: 7.154 local terms energy: -144.648793 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -514.741161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.741161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220982 (E_RNA) where: Base-Base interactions energy: -375.051 where: short stacking energy: -136.068 Base-Backbone interact. energy: 1.060 local terms energy: -141.229901 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -40.544 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -515.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343678 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -144.610 Base-Backbone interact. energy: 2.582 local terms energy: -122.621866 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.747 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -499.515707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.515707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638137 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -134.179 Base-Backbone interact. energy: 0.697 local terms energy: -126.574787 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -512.283283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822628 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -139.664 Base-Backbone interact. energy: 8.631 local terms energy: -127.950315 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -37.941 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -458.372842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.372842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.516692 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.904 local terms energy: -115.623025 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.144 (S_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: 342 Temperature: 0.900000 Total energy: -603.247921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292696 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.001 local terms energy: -164.921602 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.791 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -581.522426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613045 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.003 local terms energy: -156.109797 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -577.684743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790576 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.004 local terms energy: -142.428191 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.432255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662009 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.047246 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.360 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: 342 Temperature: 1.100000 Total energy: -531.309543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372790 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.384 local terms energy: -134.243066 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -510.151330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683381 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -138.223 Base-Backbone interact. energy: 5.919 local terms energy: -127.926133 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -39.622 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -510.303503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.303503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326652 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.746 local terms energy: -132.888889 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -488.812501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.812501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.313965 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.159 local terms energy: -125.824720 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -38.111 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -509.729953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743718 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.394 local terms energy: -125.360177 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -469.386532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815019 (E_RNA) where: Base-Base interactions energy: -342.567 where: short stacking energy: -131.909 Base-Backbone interact. energy: 0.422 local terms energy: -133.670385 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -33.227 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066540 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.001 local terms energy: -157.583417 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.218 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -592.458624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580731 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.244 local terms energy: -164.895727 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.262219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308703 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.212 local terms energy: -158.455951 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -534.609371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616687 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -143.160 Base-Backbone interact. energy: 0.882 local terms energy: -142.809457 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -569.637226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077690 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.003 local terms energy: -152.701273 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -50.060 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -507.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485808 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.060 local terms energy: -130.129157 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -505.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373452 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.541 local terms energy: -133.609698 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -502.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016344 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -130.742 Base-Backbone interact. energy: 1.643 local terms energy: -138.416051 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.920 (S_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: -484.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.402012 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.161 local terms energy: -125.256532 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -481.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.847869 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.628 local terms energy: -133.604034 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -598.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280808 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.002 local terms energy: -161.768715 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.951 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150896 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.001 local terms energy: -162.751314 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.091 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -553.830333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299458 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -151.928 Base-Backbone interact. energy: 0.864 local terms energy: -144.437218 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -591.004350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070464 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -159.301600 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.250263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850516 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.003 local terms energy: -161.935735 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.610 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -517.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368425 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.137 local terms energy: -144.379326 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -530.106596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.106596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795192 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -148.051 Base-Backbone interact. energy: 0.995 local terms energy: -136.253310 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.400 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -501.153260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316514 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.569 local terms energy: -130.659829 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -471.848548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.510972 (E_RNA) where: Base-Base interactions energy: -344.689 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.159 local terms energy: -128.663599 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.809 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -480.232341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.646325 (E_RNA) where: Base-Base interactions energy: -353.223 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.124 local terms energy: -131.298879 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 4.414 (S_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: -592.086963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297872 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.042 local terms energy: -157.103020 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.757 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.534059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688330 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -160.790344 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.825 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -550.084056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516273 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.276 local terms energy: -151.655457 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -40.187 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -581.708594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007876 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.001 local terms energy: -157.404089 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.110606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529078 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.043 local terms energy: -157.372055 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.892 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -502.087901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.952656 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.804 local terms energy: -138.262309 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -509.285700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.750150 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -140.212 Base-Backbone interact. energy: 0.031 local terms energy: -130.897473 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -477.883033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.376016 (E_RNA) where: Base-Base interactions energy: -371.723 where: short stacking energy: -127.301 Base-Backbone interact. energy: 2.943 local terms energy: -113.566607 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -469.816460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.816460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.525976 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -139.328 Base-Backbone interact. energy: 0.440 local terms energy: -121.957322 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -482.833157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.833157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.896775 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -140.222 Base-Backbone interact. energy: 9.101 local terms energy: -119.042488 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043593 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -159.661755 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -595.197768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312015 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.003 local terms energy: -160.518351 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.963 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -599.149901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371058 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.761243 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.841 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -529.154945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.154945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.299572 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -145.878 Base-Backbone interact. energy: 4.812 local terms energy: -134.202263 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.826408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229222 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.000 local terms energy: -154.406902 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065977 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -137.547 Base-Backbone interact. energy: 1.660 local terms energy: -134.289036 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -39.608 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -520.567077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.567077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214726 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -142.628 Base-Backbone interact. energy: 0.293 local terms energy: -138.429144 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -480.746323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324487 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -135.527 Base-Backbone interact. energy: 1.499 local terms energy: -121.168671 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.578 (S_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: 346 Temperature: 1.300000 Total energy: -492.474151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201756 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.238 local terms energy: -130.274111 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 1.728 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -470.442056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.442056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207689 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.989 local terms energy: -128.036900 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 2.766 (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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -596.663642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990895 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.002 local terms energy: -162.360789 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.158 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.593856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863164 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.001 local terms energy: -159.932096 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660943 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.952610 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.510 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.435298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725240 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.157 local terms energy: -157.940301 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.991 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -533.157075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690692 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.751 local terms energy: -135.576719 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -527.732514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221487 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.498 local terms energy: -139.135862 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.144 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -528.680363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.680363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196034 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.258 local terms energy: -147.313079 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -39.571 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -483.395528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.395528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301975 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.169 local terms energy: -131.593721 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -485.506144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.506144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276659 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.735 local terms energy: -125.481598 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -459.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406924 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -134.137 Base-Backbone interact. energy: 1.116 local terms energy: -105.377838 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 2.754 (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: 348 Temperature: 0.900000 Total energy: -603.730177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113147 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.904138 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.327 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.128767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497123 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.289 local terms energy: -156.083774 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.823 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -586.047643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297858 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.159 local terms energy: -163.712446 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.882 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -578.304391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759456 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.026 local terms energy: -159.336689 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.813 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -518.980226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.492293 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -140.879 Base-Backbone interact. energy: 0.070 local terms energy: -130.651143 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -535.478485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.052099 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -146.349 Base-Backbone interact. energy: -1.179 local terms energy: -141.516141 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -517.798841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211756 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.615 local terms energy: -122.109255 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -41.121 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -473.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.935772 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.782 local terms energy: -130.229157 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -484.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.109597 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.013 local terms energy: -126.924816 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -466.464224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.464224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.760057 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.028 local terms energy: -125.129367 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.614303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685776 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.005 local terms energy: -156.883586 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -52.261 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -584.259777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546093 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.001 local terms energy: -141.851910 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -567.846505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216529 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.001 local terms energy: -145.917479 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.286 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: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -597.187471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826839 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.211 local terms energy: -154.090614 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -51.208 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: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -539.539388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.539388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309919 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.200 local terms energy: -139.594090 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -525.443821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.443821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.293415 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -142.480 Base-Backbone interact. energy: 1.632 local terms energy: -131.651022 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.006 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.520823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453016 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.365 local terms energy: -134.263779 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -487.543585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.112381 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -134.124 Base-Backbone interact. energy: 1.992 local terms energy: -129.095139 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -447.338024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.338024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.599790 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.004 local terms energy: -132.944684 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -472.882519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.459139 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.598 local terms energy: -124.059662 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 2.577 (S_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: 350 Temperature: 0.900000 Total energy: -603.092833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308111 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.002 local terms energy: -164.013182 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.604 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -594.304866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453742 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.752027 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.347 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: 350 Temperature: 1.000000 Total energy: -592.773699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479749 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.003 local terms energy: -160.398638 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.300 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -569.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026858 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.003 local terms energy: -141.929391 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -47.259 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -527.313652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632741 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.449 local terms energy: -135.043459 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.412 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -529.152499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.982038 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.121 local terms energy: -148.222697 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.830 (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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -517.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442968 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -145.066 Base-Backbone interact. energy: -1.129 local terms energy: -133.711817 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -38.414 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -469.076536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121358 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -124.820 Base-Backbone interact. energy: 0.397 local terms energy: -116.324571 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -466.495717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.495717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063395 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -121.779 Base-Backbone interact. energy: 0.414 local terms energy: -114.987751 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 1.568 (S_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: 350 Temperature: 1.350000 Total energy: -449.360996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.360996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.634566 (E_RNA) where: Base-Base interactions energy: -329.105 where: short stacking energy: -109.504 Base-Backbone interact. energy: 0.017 local terms energy: -126.546306 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.509060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.616751 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.000 local terms energy: -169.371753 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -588.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196585 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -156.428924 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -591.785582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923306 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.175 local terms energy: -158.517447 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -539.954929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332123 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -141.632 Base-Backbone interact. energy: 0.544 local terms energy: -134.455135 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -37.151 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -571.362360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492261 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.451957 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -528.669499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182078 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.390 local terms energy: -131.955926 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.661 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -517.179743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783194 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -137.614 Base-Backbone interact. energy: -2.147 local terms energy: -135.634180 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -493.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.738754 (E_RNA) where: Base-Base interactions energy: -366.940 where: short stacking energy: -119.309 Base-Backbone interact. energy: 0.992 local terms energy: -127.790673 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.713 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -482.609785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.609785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585790 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.411 local terms energy: -122.873246 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 3.976 (S_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: 351 Temperature: 1.350000 Total energy: -471.064297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597032 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -133.001 Base-Backbone interact. energy: 0.386 local terms energy: -108.250883 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.533 (S_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: 352 Temperature: 0.900000 Total energy: -598.524570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639108 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.002 local terms energy: -167.894850 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.945 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572852 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.001 local terms energy: -155.550455 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.689 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068750 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.000 local terms energy: -161.696371 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.209 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -532.972940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.972940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049992 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.571 local terms energy: -137.450339 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -566.596308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906194 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.157 local terms energy: -147.976488 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -521.593354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.106930 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.372 local terms energy: -133.585068 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -510.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529179 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.758 local terms energy: -131.904431 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -514.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.615830 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -138.009 Base-Backbone interact. energy: 0.076 local terms energy: -136.289474 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -490.897387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543806 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.626 local terms energy: -134.981373 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -479.362858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775919 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.109 local terms energy: -121.712948 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305143 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.000 local terms energy: -166.196522 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.774 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.278969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617719 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -161.549112 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.114 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -587.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504841 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.000 local terms energy: -152.780823 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -573.416795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604375 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.240 local terms energy: -160.619295 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -50.203 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -525.931718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689584 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.947 local terms energy: -137.950146 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -517.545827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.886634 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -140.574 Base-Backbone interact. energy: 1.081 local terms energy: -139.875101 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.341 (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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -527.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083595 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -146.903 Base-Backbone interact. energy: 0.946 local terms energy: -127.843719 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -490.861629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.861629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880167 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.629 local terms energy: -133.853041 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -490.530928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991250 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -131.930 Base-Backbone interact. energy: 1.056 local terms energy: -125.931864 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -465.707844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.707844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.942914 (E_RNA) where: Base-Base interactions energy: -355.677 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.215 local terms energy: -112.050441 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.990398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259897 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.001 local terms energy: -162.945219 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.607 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -596.564576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014641 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.257 local terms energy: -165.061236 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.245 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -587.728466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941312 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.025 local terms energy: -155.709601 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.094774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652673 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.008 local terms energy: -153.796483 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.211 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -529.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698855 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.055 local terms energy: -143.898128 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -39.643 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -523.826046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.826046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780878 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.917 local terms energy: -140.102930 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -536.011914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.467553 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.225 local terms energy: -136.955172 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -500.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273977 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.821 local terms energy: -127.000205 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -491.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907804 (E_RNA) where: Base-Base interactions energy: -355.219 where: short stacking energy: -118.893 Base-Backbone interact. energy: 0.783 local terms energy: -140.472107 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -503.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262387 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -137.046 Base-Backbone interact. energy: 0.137 local terms energy: -132.510053 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -611.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473737 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.002 local terms energy: -170.733795 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -52.376 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.366579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486761 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -163.625917 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.389468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663960 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.002 local terms energy: -156.958922 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.857 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -583.303259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357853 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.006 local terms energy: -148.430765 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -523.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725931 (E_RNA) where: Base-Base interactions energy: -375.570 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.197 local terms energy: -148.958743 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -522.373283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056769 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -150.410 Base-Backbone interact. energy: 2.313 local terms energy: -138.221086 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -528.519510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.217391 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -136.108 Base-Backbone interact. energy: 0.098 local terms energy: -138.162528 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.367 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -495.122947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.776321 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.327 local terms energy: -128.064619 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.147 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -483.417929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.399994 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -135.940 Base-Backbone interact. energy: 2.337 local terms energy: -117.753502 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -7.301 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -461.804703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.857882 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.310 local terms energy: -120.492879 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 2.053 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.822804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094335 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.576 local terms energy: -161.447689 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537956 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -162.157760 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.047 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.851690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065079 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.085764 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.228087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647192 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.122 local terms energy: -158.369899 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.278 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -547.926605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471366 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.395 local terms energy: -145.698026 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.459 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -518.547015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776131 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.541 local terms energy: -133.749981 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -505.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739990 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.313 local terms energy: -132.322546 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -498.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093390 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -139.333 Base-Backbone interact. energy: 0.149 local terms energy: -133.091170 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -493.306676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.586643 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.270 local terms energy: -126.969730 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -463.293882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.293882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622743 (E_RNA) where: Base-Base interactions energy: -343.019 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.330 local terms energy: -124.550190 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.762016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897879 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.157 local terms energy: -168.276864 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -52.390 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -594.106876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110768 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.003 local terms energy: -162.796280 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -595.750952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057193 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -158.356473 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -52.425 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -578.769030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.873054 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.002 local terms energy: -158.219364 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -523.003356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.003356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847306 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.541 local terms energy: -138.687201 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -40.089 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -529.915843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481181 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -148.154 Base-Backbone interact. energy: 0.503 local terms energy: -139.362531 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -41.338 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -507.080103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580832 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.337 local terms energy: -137.490856 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -499.469434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269823 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -143.176 Base-Backbone interact. energy: 0.026 local terms energy: -118.309479 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.560 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.988228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343132 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.512 local terms energy: -132.598122 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -491.926862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580302 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -136.448 Base-Backbone interact. energy: 0.009 local terms energy: -124.086387 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.643239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724724 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.084992 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -46.869 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -585.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241796 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.295 local terms energy: -157.602273 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.848 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -589.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430323 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.630 local terms energy: -158.610690 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.645 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -581.514941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772201 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.122 local terms energy: -158.934748 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.833 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -535.800019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217472 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.699 local terms energy: -127.633529 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -41.214 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -503.607162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953007 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -133.304 Base-Backbone interact. energy: 2.469 local terms energy: -140.492986 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -501.477817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.477817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182243 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.442 local terms energy: -133.488538 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -500.218954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.218954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824724 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.207 local terms energy: -128.800229 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 2.606 (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: 358 Temperature: 1.300000 Total energy: -486.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425765 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -135.447 Base-Backbone interact. energy: -1.945 local terms energy: -128.579801 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -442.625131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.625131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.317413 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.124 local terms energy: -106.275251 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 4.692 (S_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: 359 Temperature: 0.900000 Total energy: -604.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680559 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.212 local terms energy: -163.507597 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.911382 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.008 local terms energy: -163.476390 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.806 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -579.544193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128584 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.041 local terms energy: -156.458284 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.478 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -578.196209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638958 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.124 local terms energy: -151.736825 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.358 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -540.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146095 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.083 local terms energy: -150.120873 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -42.954 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -491.683098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.683098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265892 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -136.258 Base-Backbone interact. energy: 0.356 local terms energy: -130.340077 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 5.583 (S_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: 359 Temperature: 1.200000 Total energy: -507.494192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.159475 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -144.270 Base-Backbone interact. energy: 2.751 local terms energy: -132.820500 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.665 (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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -490.459716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.478416 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -133.435 Base-Backbone interact. energy: 0.251 local terms energy: -129.874925 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -473.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449693 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.617 local terms energy: -122.434283 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -488.419267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.642406 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -133.267 Base-Backbone interact. energy: -1.367 local terms energy: -130.283867 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -598.769595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901258 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.003 local terms energy: -163.320048 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.538533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869280 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -168.674957 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.888 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -577.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802775 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.589 local terms energy: -145.678600 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -576.955598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640856 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.310003 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.333 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -535.520431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.520431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861126 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -149.447 Base-Backbone interact. energy: 0.247 local terms energy: -137.598020 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -40.405 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -500.796614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.300543 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.022 local terms energy: -119.318888 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -497.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963004 (E_RNA) where: Base-Base interactions energy: -366.258 where: short stacking energy: -128.449 Base-Backbone interact. energy: 4.492 local terms energy: -138.359622 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -503.658694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998888 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -143.594 Base-Backbone interact. energy: 2.068 local terms energy: -139.231118 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -480.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795316 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -127.547 Base-Backbone interact. energy: 2.679 local terms energy: -135.006337 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -471.158380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.158380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.655810 (E_RNA) where: Base-Base interactions energy: -336.340 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.777 local terms energy: -137.538601 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.018 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.634624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902569 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.000 local terms energy: -172.790799 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -586.640226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819942 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.001 local terms energy: -153.931133 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.148 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -585.093598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048383 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.575 local terms energy: -157.062541 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.260 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -544.202046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501377 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -146.230 Base-Backbone interact. energy: 1.077 local terms energy: -146.591425 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -580.678437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884880 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.004 local terms energy: -155.475712 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -512.231289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479382 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -139.684 Base-Backbone interact. energy: 0.310 local terms energy: -131.541724 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -504.300023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617888 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -136.614 Base-Backbone interact. energy: 0.238 local terms energy: -136.315444 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 3.318 (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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -501.280298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220008 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.632 local terms energy: -145.113131 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 2.940 (S_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: 361 Temperature: 1.300000 Total energy: -496.164401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836364 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.374 local terms energy: -115.784335 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -485.212709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022559 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.054 local terms energy: -126.727418 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.573203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626293 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.000 local terms energy: -162.145904 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -596.609574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160222 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.014 local terms energy: -163.923409 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.880636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387735 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.156 local terms energy: -160.627126 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.209 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: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -554.574277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047318 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.362 local terms energy: -147.555003 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -40.821 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.506136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069796 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.043 local terms energy: -151.979750 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -498.797274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.797274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.800842 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -136.802 Base-Backbone interact. energy: 2.231 local terms energy: -126.763186 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -501.764483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.764483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465459 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -143.466 Base-Backbone interact. energy: 1.126 local terms energy: -132.283631 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 2.701 (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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -497.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826735 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -138.024 Base-Backbone interact. energy: 0.439 local terms energy: -127.383755 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -37.354 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -460.743362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.450532 (E_RNA) where: Base-Base interactions energy: -340.241 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.053 local terms energy: -126.619428 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -487.252684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.252684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.365611 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -126.691 Base-Backbone interact. energy: -1.365 local terms energy: -133.995374 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -599.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576577 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.575 local terms energy: -165.144310 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.707967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847757 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.005 local terms energy: -159.129250 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -596.543103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620712 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -166.651540 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.177503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471593 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.294 local terms energy: -159.406267 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -537.794026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.794026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143172 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.268 local terms energy: -132.321592 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -500.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.983103 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -139.272 Base-Backbone interact. energy: 4.236 local terms energy: -128.719422 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 3.956 (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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -503.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952443 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.996 local terms energy: -123.806356 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -480.458700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428598 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -133.558 Base-Backbone interact. energy: 0.417 local terms energy: -122.832094 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -486.237143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.237143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.753793 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -130.494 Base-Backbone interact. energy: 0.760 local terms energy: -117.407986 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -487.347435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379079 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.499 local terms energy: -127.843668 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -38.733 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -605.461883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636795 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.566824 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.303 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -591.484683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.484683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538741 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -160.629398 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024826 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.007 local terms energy: -149.689875 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.061 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -582.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331128 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.594435 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.221 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -532.862543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792924 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -143.980 Base-Backbone interact. energy: 0.960 local terms energy: -154.063525 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -539.026064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364636 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -147.813 Base-Backbone interact. energy: 0.755 local terms energy: -145.033463 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -476.339051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357866 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.061 local terms energy: -122.416764 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -488.627675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290529 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.802 local terms energy: -121.711313 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.663 (S_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: 364 Temperature: 1.300000 Total energy: -476.576059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.422247 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -134.936 Base-Backbone interact. energy: 2.828 local terms energy: -121.707262 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -482.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125924 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -133.510 Base-Backbone interact. energy: 0.663 local terms energy: -125.463998 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -598.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990265 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -154.847446 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099828 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.008 local terms energy: -166.784810 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.238 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -586.200165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536795 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.426549 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.297 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -581.192339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537498 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.042 local terms energy: -163.902493 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.884 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -537.351904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.531701 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -143.870 Base-Backbone interact. energy: 1.187 local terms energy: -148.535024 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.440 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -508.995251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236863 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.604 local terms energy: -146.553411 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 2.242 (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: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -471.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006818 (E_RNA) where: Base-Base interactions energy: -339.550 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.045 local terms energy: -139.317807 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -495.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619731 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -134.449 Base-Backbone interact. energy: 0.863 local terms energy: -134.193271 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -36.448 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -480.929974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.929974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517534 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.195 local terms energy: -127.714042 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 4.588 (S_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: 365 Temperature: 1.350000 Total energy: -468.065591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.065591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.697931 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.299 local terms energy: -122.467129 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -596.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894915 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.041 local terms energy: -168.646909 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -591.568051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616306 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.002 local terms energy: -157.703740 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -584.079444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895916 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.378473 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.714651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999956 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.004 local terms energy: -150.297340 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -50.384 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -520.397010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276093 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.209 local terms energy: -135.680917 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -533.971110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953100 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.919 local terms energy: -144.059588 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -516.863365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929733 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.805 local terms energy: -146.572554 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -466.057468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061282 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.602 local terms energy: -112.945268 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -477.778304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.778304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.624941 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -128.546 Base-Backbone interact. energy: 0.584 local terms energy: -122.121199 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -477.471700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.766532 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.453 local terms energy: -125.600880 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -601.619538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736409 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.574 local terms energy: -165.541192 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.673 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -582.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714961 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -152.253636 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.872 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -589.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035881 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.000 local terms energy: -159.817441 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.150 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.950076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272815 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.044 local terms energy: -151.166944 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.624 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -520.460327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485710 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -150.904 Base-Backbone interact. energy: 3.940 local terms energy: -140.797021 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -514.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311409 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.346 local terms energy: -133.071121 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 3.223 (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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -503.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719062 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -131.637 Base-Backbone interact. energy: 3.217 local terms energy: -133.170638 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -484.472386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.749029 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -136.337 Base-Backbone interact. energy: 0.842 local terms energy: -131.796202 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.589 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -463.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.491638 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -123.596 Base-Backbone interact. energy: 1.486 local terms energy: -128.881109 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -433.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.563634 (E_RNA) where: Base-Base interactions energy: -322.743 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.264 local terms energy: -118.556336 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293628 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.157 local terms energy: -172.763332 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -586.406041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418880 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.007 local terms energy: -157.800547 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -578.933498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219979 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.380 local terms energy: -155.257588 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.611 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -579.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446080 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.129 local terms energy: -154.460070 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.641 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -530.507838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372884 (E_RNA) where: Base-Base interactions energy: -391.954 where: short stacking energy: -140.394 Base-Backbone interact. energy: 1.187 local terms energy: -141.606331 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -520.968713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.381942 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.127 local terms energy: -136.754443 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -496.312077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.312077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974436 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -133.066 Base-Backbone interact. energy: 1.033 local terms energy: -126.676191 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.193 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -494.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084969 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -132.398 Base-Backbone interact. energy: 0.265 local terms energy: -124.494581 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.575 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -474.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165464 (E_RNA) where: Base-Base interactions energy: -356.664 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.321 local terms energy: -122.179748 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 4.706 (S_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: 368 Temperature: 1.350000 Total energy: -454.154254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.154254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957962 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.874 local terms energy: -116.451755 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -605.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.354963 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.003 local terms energy: -164.416866 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.665 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -584.558803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608164 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.184 local terms energy: -158.626037 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -589.109477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377392 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.973586 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.078 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: 369 Temperature: 1.050000 Total energy: -584.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748854 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.074909 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -520.820449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259499 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.801 local terms energy: -130.157279 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -38.818 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -523.439034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.449020 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -141.708 Base-Backbone interact. energy: 3.036 local terms energy: -142.118032 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -502.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386160 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.530 local terms energy: -126.755818 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -502.790677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236163 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.214 local terms energy: -146.476303 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -487.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872947 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.091 local terms energy: -124.014578 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -469.280674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.126869 (E_RNA) where: Base-Base interactions energy: -353.360 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.228 local terms energy: -118.538577 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.846 (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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.588664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832292 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -167.537602 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.305 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -586.069012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508476 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.041 local terms energy: -153.448351 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.888 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.218344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415616 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.042 local terms energy: -157.076613 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.957057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295778 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.041 local terms energy: -156.796337 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -47.628 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -529.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116003 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -147.762 Base-Backbone interact. energy: 1.634 local terms energy: -136.668239 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -516.718774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.391042 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.477 local terms energy: -138.840536 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 1.672 (S_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: 370 Temperature: 1.200000 Total energy: -489.745189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.745189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907943 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.685 local terms energy: -139.973608 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 4.163 (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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -514.424127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318024 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -135.934 Base-Backbone interact. energy: 1.095 local terms energy: -143.124078 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -472.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156249 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.525 local terms energy: -120.044412 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -464.058027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.611003 (E_RNA) where: Base-Base interactions energy: -346.321 where: short stacking energy: -129.743 Base-Backbone interact. energy: 2.177 local terms energy: -122.466943 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 2.553 (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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -604.176787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460269 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.000 local terms energy: -165.526395 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -53.130 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -593.692959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850985 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.410797 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.626430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760145 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.278 local terms energy: -165.793386 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -572.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823412 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.000 local terms energy: -151.220113 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.670 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -535.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777079 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -145.476 Base-Backbone interact. energy: 3.410 local terms energy: -146.315229 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -520.727917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.825136 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -143.354 Base-Backbone interact. energy: 0.767 local terms energy: -147.937215 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -506.106653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524231 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.767 local terms energy: -125.017185 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 6.418 (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: 371 Temperature: 1.250000 Total energy: -475.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.959272 (E_RNA) where: Base-Base interactions energy: -344.157 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.313 local terms energy: -134.488771 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 3.569 (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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -492.720443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656918 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.491 local terms energy: -131.428790 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -469.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.335146 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -130.037 Base-Backbone interact. energy: -1.135 local terms energy: -120.065876 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -598.637529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942396 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.337568 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.435 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465703 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.003 local terms energy: -157.182326 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.210582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274756 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.000 local terms energy: -157.522309 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.597607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184079 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.001 local terms energy: -154.639318 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.304 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -518.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.625576 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -143.538 Base-Backbone interact. energy: -1.347 local terms energy: -140.826312 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 1.759 (S_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: 372 Temperature: 1.150000 Total energy: -522.211021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.211021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.143533 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.646 local terms energy: -143.013890 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.141 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -488.068803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.068803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933638 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.492 local terms energy: -127.338711 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -503.394327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.295951 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -146.017 Base-Backbone interact. energy: 0.859 local terms energy: -125.364001 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -457.290818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.290818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107293 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -121.915 Base-Backbone interact. energy: 1.639 local terms energy: -129.962436 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -492.083034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506372 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -139.169 Base-Backbone interact. energy: 1.302 local terms energy: -124.796636 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -602.052952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171045 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -164.931 Base-Backbone interact. energy: 0.020 local terms energy: -165.118281 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.593 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.902171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180458 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.162 local terms energy: -164.307020 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.859 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -583.736434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198999 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -158.296256 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.163 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: 373 Temperature: 1.050000 Total energy: -578.308728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035181 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.165 local terms energy: -161.986922 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.576 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -518.034772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.034772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.053840 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.809 local terms energy: -137.431068 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -504.928721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.928721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102111 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -137.591 Base-Backbone interact. energy: 1.700 local terms energy: -130.870324 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -531.894284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157273 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -139.687 Base-Backbone interact. energy: 0.415 local terms energy: -144.087357 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.263 (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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -489.927520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.927520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.912647 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -132.616 Base-Backbone interact. energy: -1.215 local terms energy: -129.248316 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.985 (S_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: 373 Temperature: 1.300000 Total energy: -498.463674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.463674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.598476 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.501 local terms energy: -121.067086 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -490.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.682279 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -144.331 Base-Backbone interact. energy: 2.998 local terms energy: -123.659909 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213938 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.157 local terms energy: -169.690221 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.026 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.602753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656523 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.122 local terms energy: -160.726242 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.553 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -598.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794061 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.000 local terms energy: -167.547510 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.550 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.393674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642042 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.001 local terms energy: -145.078506 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -514.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452728 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -144.407 Base-Backbone interact. energy: 0.484 local terms energy: -138.812193 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -503.384164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.359951 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.103 local terms energy: -137.305357 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -504.520559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961416 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -137.950 Base-Backbone interact. energy: 1.730 local terms energy: -130.563132 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -498.956953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646540 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -133.610 Base-Backbone interact. energy: 3.470 local terms energy: -119.478101 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -499.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137873 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -131.462 Base-Backbone interact. energy: 1.238 local terms energy: -133.689730 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.718 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -474.834329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.834329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106178 (E_RNA) where: Base-Base interactions energy: -357.213 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.563 local terms energy: -120.329929 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 3.272 (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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -605.245964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.357370 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.123 local terms energy: -164.899050 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.306 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.615701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937650 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.123 local terms energy: -163.002964 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -578.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250159 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -153.850190 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.390904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569286 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -155.944 Base-Backbone interact. energy: 0.920 local terms energy: -162.257286 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.950 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -508.454441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.454441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811607 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -142.552 Base-Backbone interact. energy: 1.277 local terms energy: -133.653021 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.357 (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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -521.451257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812953 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.345 local terms energy: -138.317774 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.144 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -495.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405175 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -141.051 Base-Backbone interact. energy: 0.735 local terms energy: -129.393077 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -486.884328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.884328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.251301 (E_RNA) where: Base-Base interactions energy: -353.414 where: short stacking energy: -128.803 Base-Backbone interact. energy: 1.987 local terms energy: -137.824436 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -490.965192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621167 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.198 local terms energy: -115.831541 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -36.529 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -466.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252067 (E_RNA) where: Base-Base interactions energy: -349.154 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.626 local terms energy: -119.472915 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -597.872480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128910 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -159.154480 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -593.771806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789728 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.004 local terms energy: -157.964171 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -589.224071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584992 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.002 local terms energy: -166.499119 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.072454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440184 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.003 local terms energy: -155.333921 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -541.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418250 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.116 local terms energy: -141.048615 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -514.469711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.469711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089348 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -140.967 Base-Backbone interact. energy: 0.288 local terms energy: -138.082891 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -40.901 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: 376 Temperature: 1.200000 Total energy: -517.666570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.114292 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.197 local terms energy: -142.894043 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 1.448 (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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -488.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.704982 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.048 local terms energy: -124.682961 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.811 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -450.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795099 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -120.611 Base-Backbone interact. energy: 0.521 local terms energy: -122.906166 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 2.653 (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: 376 Temperature: 1.350000 Total energy: -477.520358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.520358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414265 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.380 local terms energy: -116.435457 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -37.217 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -602.272738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496051 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.002 local terms energy: -163.148663 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -604.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252290 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.032 local terms energy: -163.303043 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.434157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702177 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.169 local terms energy: -167.529687 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.999 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587051 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.008 local terms energy: -151.456635 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -519.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135499 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -143.175 Base-Backbone interact. energy: 0.309 local terms energy: -135.711400 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -35.584 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -523.140624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.140624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.722761 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -143.476 Base-Backbone interact. energy: 2.838 local terms energy: -144.210590 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.096 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -506.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.197163 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.715 local terms energy: -139.145203 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.201 (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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -482.449833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077152 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.774 local terms energy: -109.815025 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 3.627 (S_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: 377 Temperature: 1.300000 Total energy: -476.427905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.427905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266069 (E_RNA) where: Base-Base interactions energy: -349.933 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.391 local terms energy: -129.941931 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -473.126810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894777 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -125.767 Base-Backbone interact. energy: 0.002 local terms energy: -122.321457 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.280171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457607 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.001 local terms energy: -173.628007 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.062220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407925 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -163.005258 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -584.215861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912979 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.131 local terms energy: -157.015534 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -573.671010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163693 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.007 local terms energy: -146.791896 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -521.800572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901825 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -147.818 Base-Backbone interact. energy: 0.787 local terms energy: -138.399444 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -510.661470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055097 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.677 local terms energy: -132.534738 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -514.411757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331241 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -134.772 Base-Backbone interact. energy: 0.261 local terms energy: -140.890853 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -485.052810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711345 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -130.452 Base-Backbone interact. energy: 0.167 local terms energy: -122.300026 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -480.084461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.718675 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -126.722 Base-Backbone interact. energy: 0.867 local terms energy: -136.715786 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -471.624893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.322868 (E_RNA) where: Base-Base interactions energy: -357.345 where: short stacking energy: -128.024 Base-Backbone interact. energy: 1.610 local terms energy: -117.587392 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.698 (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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.896715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221178 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.000 local terms energy: -166.382692 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.454 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -587.155426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485125 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -160.280 Base-Backbone interact. energy: -1.151 local terms energy: -161.826151 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -579.244009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404470 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.018 local terms energy: -154.603835 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -566.600335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759366 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.001 local terms energy: -158.086660 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -514.208123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.208123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823214 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.066 local terms energy: -139.422090 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -511.900797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.900797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.261624 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.272 local terms energy: -138.063271 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -37.594 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -491.516111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414171 (E_RNA) where: Base-Base interactions energy: -359.710 where: short stacking energy: -127.803 Base-Backbone interact. energy: 0.455 local terms energy: -138.364130 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -479.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.437705 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -126.493 Base-Backbone interact. energy: 5.500 local terms energy: -120.662837 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 2.483 (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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -475.459065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.459065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915269 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.040 local terms energy: -123.292117 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -465.526933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.526933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.199081 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -127.755 Base-Backbone interact. energy: 1.908 local terms energy: -127.922618 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.639477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902032 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.122 local terms energy: -164.891822 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.303818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474217 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -162.266 Base-Backbone interact. energy: 1.037 local terms energy: -162.382596 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.868121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245612 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.322 local terms energy: -161.764590 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.866 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449341 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.037 local terms energy: -154.613203 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.091 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -517.884707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623104 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.366 local terms energy: -138.175498 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 3.738 (S_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: -526.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058184 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -146.186 Base-Backbone interact. energy: 3.716 local terms energy: -145.182872 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -510.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242099 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -137.231 Base-Backbone interact. energy: -1.621 local terms energy: -136.632077 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -476.553046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.553046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323926 (E_RNA) where: Base-Base interactions energy: -350.230 where: short stacking energy: -131.897 Base-Backbone interact. energy: 0.197 local terms energy: -129.290724 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -491.483275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991859 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -141.859 Base-Backbone interact. energy: 3.511 local terms energy: -124.398818 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -482.063234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289349 (E_RNA) where: Base-Base interactions energy: -357.266 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.007 local terms energy: -127.015831 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -37.988 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328224 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.000 local terms energy: -172.593181 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -586.240252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715997 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.675311 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.476 (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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -582.309361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344307 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -159.576 Base-Backbone interact. energy: 0.138 local terms energy: -164.572095 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.905073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540103 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.992614 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.336 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -512.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640548 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.456 local terms energy: -142.306045 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 1.689 (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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -514.554389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.282285 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.667 local terms energy: -135.847957 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -501.914186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944518 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -131.163 Base-Backbone interact. energy: 7.414 local terms energy: -139.943448 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -485.765029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254282 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.831 local terms energy: -127.327157 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 2.489 (S_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: 381 Temperature: 1.300000 Total energy: -458.879220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.879220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.771790 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.151 local terms energy: -126.086604 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -487.113782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790784 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.531 local terms energy: -128.295042 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -595.907240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109904 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -168.101 Base-Backbone interact. energy: 1.541 local terms energy: -160.601324 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -587.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974035 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.041 local terms energy: -159.603237 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -586.576240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743088 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.083 local terms energy: -155.272995 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -575.739035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958873 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.000 local terms energy: -162.407966 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.298 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -515.900829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.973127 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.096 local terms energy: -147.838512 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -38.568 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -507.544761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313898 (E_RNA) where: Base-Base interactions energy: -370.528 where: short stacking energy: -134.560 Base-Backbone interact. energy: -1.269 local terms energy: -139.516833 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -494.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.935563 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.222 local terms energy: -139.844740 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -489.655220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.655220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514799 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -122.481 Base-Backbone interact. energy: -2.008 local terms energy: -141.607988 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.860 (S_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: 382 Temperature: 1.300000 Total energy: -505.265808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.230786 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -127.496 Base-Backbone interact. energy: 0.406 local terms energy: -141.922108 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -463.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093597 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -130.758 Base-Backbone interact. energy: 0.378 local terms energy: -121.096282 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.582063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977472 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.001 local terms energy: -170.578076 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -595.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492105 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.171 local terms energy: -166.823809 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.442 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -586.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862029 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.008 local terms energy: -162.278964 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -575.515830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858749 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.014 local terms energy: -154.478330 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.343 (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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -520.837892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.837892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037025 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -144.326 Base-Backbone interact. energy: 2.019 local terms energy: -134.600725 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.199 (S_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: 383 Temperature: 1.150000 Total energy: -507.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852547 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -130.411 Base-Backbone interact. energy: 0.438 local terms energy: -151.223039 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -502.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.912614 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.918 local terms energy: -136.596116 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -40.393 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -499.057604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475141 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -142.060 Base-Backbone interact. energy: 0.283 local terms energy: -115.970782 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -36.519 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -497.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.985493 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.121 local terms energy: -138.666417 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.343 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -444.727173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.727173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.603177 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.092 local terms energy: -115.608269 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353496 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.005 local terms energy: -160.196006 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -595.702318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813334 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.001 local terms energy: -170.019449 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -590.701636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857807 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.023 local terms energy: -162.000261 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.447 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465223 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.491 local terms energy: -158.874874 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -510.148026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.148026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.459014 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.364 local terms energy: -137.334829 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.311 (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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -515.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.942110 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -141.711 Base-Backbone interact. energy: -1.075 local terms energy: -133.930186 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -517.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.400265 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.975 local terms energy: -140.617399 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -41.170 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793254 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.089 local terms energy: -117.908362 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 1.598 (S_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: 384 Temperature: 1.300000 Total energy: -467.189590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.584583 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -128.621 Base-Backbone interact. energy: -1.547 local terms energy: -114.428588 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -474.624534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.624534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.915855 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -134.798 Base-Backbone interact. energy: 0.875 local terms energy: -114.945988 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -596.494459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694383 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.002 local terms energy: -157.721909 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.058203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277284 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.004 local terms energy: -164.249958 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.256 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111471 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.002 local terms energy: -164.166520 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -587.498378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917317 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.425 local terms energy: -160.619552 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -510.779531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.779531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780199 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -137.789 Base-Backbone interact. energy: 3.068 local terms energy: -139.865603 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -539.768410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967258 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.433 local terms energy: -136.468484 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -508.584475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.584475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.226116 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -137.100 Base-Backbone interact. energy: 1.705 local terms energy: -130.977782 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -38.874 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -457.983288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.983288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.533145 (E_RNA) where: Base-Base interactions energy: -327.416 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.667 local terms energy: -132.450152 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.550 (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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -506.949081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.479186 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -132.446 Base-Backbone interact. energy: 1.699 local terms energy: -137.636188 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -469.806685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.645971 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.022 local terms energy: -116.834362 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.047335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831966 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.574 local terms energy: -171.226549 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526178 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.000 local terms energy: -158.077266 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -586.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592267 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.000 local terms energy: -160.598566 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -575.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924826 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.019 local terms energy: -153.246306 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.111 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -517.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.194967 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -144.843 Base-Backbone interact. energy: 1.492 local terms energy: -128.000593 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.530 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -507.050041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.050041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158735 (E_RNA) where: Base-Base interactions energy: -364.784 where: short stacking energy: -134.269 Base-Backbone interact. energy: 1.387 local terms energy: -144.762077 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -499.949271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074575 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.509 local terms energy: -125.449957 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.125 (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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -460.977661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971349 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -122.764 Base-Backbone interact. energy: 0.270 local terms energy: -129.508427 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -477.050424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.543456 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -132.190 Base-Backbone interact. energy: 2.316 local terms energy: -121.590237 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -40.118 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -472.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903411 (E_RNA) where: Base-Base interactions energy: -349.450 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.873 local terms energy: -126.446833 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -603.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242722 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.000 local terms energy: -174.333522 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -589.888362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589824 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.000 local terms energy: -151.303946 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -49.828 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.224995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279537 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -160.004935 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -542.325357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186115 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -148.254 Base-Backbone interact. energy: 0.196 local terms energy: -148.136813 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -39.011 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045151 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.324 Base-Backbone interact. energy: 0.355 local terms energy: -156.874389 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.516 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -519.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241378 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -129.024 Base-Backbone interact. energy: 0.089 local terms energy: -142.538246 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -499.153640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.153640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141197 (E_RNA) where: Base-Base interactions energy: -370.746 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.185 local terms energy: -130.209969 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.988 (S_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: 387 Temperature: 1.250000 Total energy: -503.904414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071434 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.795 local terms energy: -126.982037 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 3.167 (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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -517.525131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645535 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.210 local terms energy: -124.599305 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -485.609024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539241 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -137.786 Base-Backbone interact. energy: 3.295 local terms energy: -118.273822 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -598.981935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372258 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.003 local terms energy: -161.170831 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -605.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826092 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.279 local terms energy: -160.058958 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -51.380 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -592.961795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172907 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -154.406217 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -541.518797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885676 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -150.712 Base-Backbone interact. energy: 1.586 local terms energy: -138.694896 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.252498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780964 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -163.120 Base-Backbone interact. energy: 1.247 local terms energy: -153.396618 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -520.334912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.334912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779532 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.801 local terms energy: -137.301413 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -522.110996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926958 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -142.122 Base-Backbone interact. energy: 2.096 local terms energy: -149.848981 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -509.824205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934590 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -140.306 Base-Backbone interact. energy: 1.017 local terms energy: -130.789325 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -490.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.646024 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -132.111 Base-Backbone interact. energy: 2.995 local terms energy: -117.683492 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -520.920472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.920472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198184 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.367 local terms energy: -139.055567 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.705471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858485 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.125 local terms energy: -168.462090 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -597.520671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773533 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.569 local terms energy: -164.733995 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.553 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -590.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460921 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.044 local terms energy: -162.033125 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.433024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044150 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.007 local terms energy: -154.518216 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -531.360794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890427 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -144.535 Base-Backbone interact. energy: 2.236 local terms energy: -138.519045 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -40.389 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572663 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -142.485 Base-Backbone interact. energy: 1.595 local terms energy: -143.006215 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -505.690701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.690701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472141 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -135.779 Base-Backbone interact. energy: 2.203 local terms energy: -132.768814 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -503.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415222 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.247 local terms energy: -120.920805 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -38.169 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -504.569956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.137828 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.045 local terms energy: -127.134103 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -39.728 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -510.532884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.532884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790068 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.589 local terms energy: -127.681574 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501665 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.096030 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.242318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488941 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.212 local terms energy: -159.013740 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.023821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134425 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.291 local terms energy: -173.203241 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.741709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273751 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.008 local terms energy: -158.469761 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -518.098809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.098809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054522 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.615 local terms energy: -127.356297 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -38.363 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -525.948279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.302930 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -154.591 Base-Backbone interact. energy: 0.923 local terms energy: -135.429197 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 5.355 (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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -492.525202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.525202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439900 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.508 local terms energy: -126.161831 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -36.884 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -502.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169684 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.547 local terms energy: -133.629265 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -522.663623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239982 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.042 local terms energy: -129.809525 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -461.691669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.691669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064872 (E_RNA) where: Base-Base interactions energy: -335.518 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.340 local terms energy: -132.207049 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 6.373 (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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -603.676769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871003 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -170.282235 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455735 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.000 local terms energy: -165.618885 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.912 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: 391 Temperature: 1.000000 Total energy: -585.173553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273479 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.011 local terms energy: -155.245669 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859981 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.013 local terms energy: -157.629276 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -537.232652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841437 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -143.514 Base-Backbone interact. energy: -1.664 local terms energy: -133.053441 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -39.605 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -511.046215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140396 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.725 local terms energy: -129.133377 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 1.094 (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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -503.376004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.376004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.958611 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.230 local terms energy: -124.377878 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 6.583 (S_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: 391 Temperature: 1.250000 Total energy: -540.613092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719512 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.591 local terms energy: -141.763591 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -497.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.018555 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -136.425 Base-Backbone interact. energy: 0.632 local terms energy: -132.373854 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -444.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.783944 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -123.557 Base-Backbone interact. energy: 1.693 local terms energy: -107.665537 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.029888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234723 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.123 local terms energy: -168.808843 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.562 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.708893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990352 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.000 local terms energy: -166.912646 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.930 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -593.721250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845408 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.009 local terms energy: -164.955506 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.395 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -580.703589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313798 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.005 local terms energy: -161.478169 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.183 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -515.974081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570575 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.154 local terms energy: -140.662820 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -527.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059656 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.041 local terms energy: -129.516201 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.904 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -543.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316637 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.240 local terms energy: -152.880432 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -515.259584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.259584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475643 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -143.882 Base-Backbone interact. energy: 0.556 local terms energy: -142.325708 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 3.216 (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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -454.023150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.820473 (E_RNA) where: Base-Base interactions energy: -344.542 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.127 local terms energy: -113.151134 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -472.481786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840423 (E_RNA) where: Base-Base interactions energy: -347.517 where: short stacking energy: -120.505 Base-Backbone interact. energy: -1.394 local terms energy: -124.929864 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -31.321 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.558369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626242 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.003 local terms energy: -169.914282 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.625 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -604.843833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.016436 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.043 local terms energy: -174.005011 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.215 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: 393 Temperature: 1.000000 Total energy: -592.074121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500890 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.042 local terms energy: -162.220464 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -584.574987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857541 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.587 local terms energy: -156.034738 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -522.345638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944320 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.742 local terms energy: -138.668814 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -558.294601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608205 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.280 local terms energy: -149.876756 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -510.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428908 (E_RNA) where: Base-Base interactions energy: -381.029 where: short stacking energy: -143.481 Base-Backbone interact. energy: 2.693 local terms energy: -133.093068 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -498.230698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.230698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532937 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.489 local terms energy: -130.705080 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.302 (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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -493.673665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.052401 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -129.679 Base-Backbone interact. energy: 0.395 local terms energy: -144.572176 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.379 (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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -469.764840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220415 (E_RNA) where: Base-Base interactions energy: -343.555 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.756 local terms energy: -128.910089 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175388 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.696644 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.707 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -594.125736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309363 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.009 local terms energy: -163.465093 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -591.600264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738639 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.006 local terms energy: -165.321450 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -52.738 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: 394 Temperature: 1.050000 Total energy: -581.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434689 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.280 local terms energy: -163.292463 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.481 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -561.126970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331015 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.000 local terms energy: -137.639626 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -511.848607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601919 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.121 local terms energy: -140.992028 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -512.823717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456500 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -137.406 Base-Backbone interact. energy: 3.171 local terms energy: -130.901093 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.707 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967179 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -130.960 Base-Backbone interact. energy: 3.475 local terms energy: -135.499699 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -42.952 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -493.533574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.533574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.953339 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -136.046 Base-Backbone interact. energy: 2.371 local terms energy: -129.301812 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -447.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605414 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.568 local terms energy: -110.951826 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.896856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014032 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.128 local terms energy: -166.365078 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -49.007 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -599.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886296 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.283 local terms energy: -167.480807 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.071 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.969407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187217 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.123 local terms energy: -162.271546 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -585.911061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292734 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.003 local terms energy: -155.622108 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -50.702 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -568.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405065 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.006 local terms energy: -141.595610 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -523.542347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.542347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049119 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.753 local terms energy: -144.297239 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -493.427827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633259 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.653 local terms energy: -127.399481 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -481.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891531 (E_RNA) where: Base-Base interactions energy: -356.091 where: short stacking energy: -130.014 Base-Backbone interact. energy: 1.024 local terms energy: -128.824450 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.802158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964369 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.821 local terms energy: -133.997534 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 2.162 (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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -458.131502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.446667 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -123.044 Base-Backbone interact. energy: 1.077 local terms energy: -119.929309 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 2.315 (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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.978951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101935 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.000 local terms energy: -159.606697 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -599.148914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161779 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.152734 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -595.829437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912896 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.720106 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.814 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -578.307361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861084 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.297 local terms energy: -160.873177 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -563.616099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737576 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.298 local terms energy: -139.583396 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -529.383187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.383187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.010087 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.714 local terms energy: -133.305985 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -489.049898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023806 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.090 local terms energy: -130.941082 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -476.116192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252065 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.463 local terms energy: -119.120610 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 2.136 (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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -492.604238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161954 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -133.215 Base-Backbone interact. energy: 0.741 local terms energy: -120.320237 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.558 (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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -483.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734529 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -139.270 Base-Backbone interact. energy: 0.931 local terms energy: -137.586261 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 4.113 (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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -598.801112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865759 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.000 local terms energy: -168.685569 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814030 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.004 local terms energy: -160.579688 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.463 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -585.321880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539199 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.981286 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.073 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -588.651798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769331 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.075 local terms energy: -162.559716 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345234 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.203 local terms energy: -145.300234 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -528.838278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.186664 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.463 local terms energy: -140.171083 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -494.832337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.832337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.806472 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.691 local terms energy: -131.698164 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -500.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385401 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -133.241 Base-Backbone interact. energy: 0.799 local terms energy: -144.502409 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -471.793100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.793100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.557032 (E_RNA) where: Base-Base interactions energy: -361.487 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.113 local terms energy: -111.957142 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.764 (S_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: 397 Temperature: 1.350000 Total energy: -491.803709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.803709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.262475 (E_RNA) where: Base-Base interactions energy: -353.211 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.557 local terms energy: -139.494395 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.459 (S_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: 398 Temperature: 0.900000 Total energy: -605.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959684 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.002 local terms energy: -163.814157 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278988 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.056 local terms energy: -168.158980 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.070 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -584.209890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409758 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.005 local terms energy: -163.150775 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -580.305614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497018 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.000 local terms energy: -156.133407 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.868 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.246699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727109 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.002 local terms energy: -153.520451 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.480 (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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -522.333433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070407 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -140.955 Base-Backbone interact. energy: 1.828 local terms energy: -132.109030 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -35.543 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -499.058773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.284998 (E_RNA) where: Base-Base interactions energy: -365.783 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.400 local terms energy: -134.102475 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -493.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.516036 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.226 local terms energy: -125.883014 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.187 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.702125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.702125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401799 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -132.895 Base-Backbone interact. energy: 0.046 local terms energy: -138.724871 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.001 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -474.328070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818054 (E_RNA) where: Base-Base interactions energy: -341.850 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.139 local terms energy: -134.828926 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 2.490 (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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -600.200795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339157 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.078 local terms energy: -166.383530 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732388 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.034 local terms energy: -162.039983 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.160 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: 399 Temperature: 1.000000 Total energy: -586.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659496 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.366 local terms energy: -166.899514 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.442 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -581.069092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326074 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.001 local terms energy: -166.272202 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.257 (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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625652 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.000 local terms energy: -162.360903 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -511.878543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182376 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.653 local terms energy: -128.885232 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -517.500209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329677 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -142.415 Base-Backbone interact. energy: -1.252 local terms energy: -149.418381 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -501.833672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406616 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.022 local terms energy: -123.750260 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -36.908 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -485.686866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.122465 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.598 local terms energy: -138.115229 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.436 (S_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: 399 Temperature: 1.350000 Total energy: -466.616060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.616060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.325465 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -124.017 Base-Backbone interact. energy: 2.164 local terms energy: -127.408248 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 4.709 (S_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: 400 Temperature: 0.900000 Total energy: -611.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.870014 (E_RNA) where: Base-Base interactions energy: -443.038 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.002 local terms energy: -170.227571 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132009 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -162.173480 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.183 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -585.933548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108101 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.197 local terms energy: -157.889198 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.939 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036952 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.124 local terms energy: -160.394050 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.299768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861931 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.000 local terms energy: -157.307622 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.790 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -526.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841420 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.983 local terms energy: -141.434366 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. 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: -515.312785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756836 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.375 local terms energy: -140.478156 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -507.864164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.040519 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.271 local terms energy: -140.601839 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.299 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -466.942625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.942625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.854476 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.289 local terms energy: -124.043753 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -458.134769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.134769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.004379 (E_RNA) where: Base-Base interactions energy: -337.035 where: short stacking energy: -118.654 Base-Backbone interact. energy: 0.443 local terms energy: -123.412632 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 1.870 (S_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: 401 Temperature: 0.900000 Total energy: -605.311716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.311716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494619 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -164.861319 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -596.616542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700411 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.000 local terms energy: -175.578782 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -587.251766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392192 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.008 local terms energy: -161.602947 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -579.577575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072793 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.417446 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.549 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -573.012649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649443 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.042 local terms energy: -156.139562 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -530.456856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.456856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711005 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -140.082 Base-Backbone interact. energy: 1.578 local terms energy: -140.679911 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -37.398 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -524.452491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.452491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.477895 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.097 local terms energy: -147.541834 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -506.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.118149 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -130.820 Base-Backbone interact. energy: 1.561 local terms energy: -140.650111 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.759 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -481.856309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005214 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -133.461 Base-Backbone interact. energy: 1.635 local terms energy: -132.532995 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -481.939418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.939418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.882470 (E_RNA) where: Base-Base interactions energy: -357.417 where: short stacking energy: -127.785 Base-Backbone interact. energy: 1.487 local terms energy: -126.952608 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.586 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.857283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998242 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.070 local terms energy: -164.072226 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -604.293244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594468 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -166.665620 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -585.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450225 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.000 local terms energy: -153.977473 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.251848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410671 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.002 local terms energy: -159.233567 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573480 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.001 local terms energy: -156.912020 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -522.893108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.893108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.552786 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -141.821 Base-Backbone interact. energy: 0.762 local terms energy: -130.084214 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.125 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -510.610190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180197 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.546 local terms energy: -131.241176 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 1.570 (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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -507.298001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834512 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.635 local terms energy: -135.511469 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -489.353917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.353917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382209 (E_RNA) where: Base-Base interactions energy: -349.930 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.513 local terms energy: -141.939816 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -466.978338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.490723 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.294 local terms energy: -132.744582 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -596.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005246 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.027 local terms energy: -165.016312 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -597.456122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897365 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.001 local terms energy: -157.299188 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.885 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: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -581.110509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190868 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.632 local terms energy: -157.400437 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -582.408382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614129 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.651733 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -575.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007206 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.291 local terms energy: -156.050827 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -534.984333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.505165 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.830 local terms energy: -135.193495 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -519.725634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.152459 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.280 local terms energy: -117.312517 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -518.005128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268036 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.141 local terms energy: -130.271153 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -481.338192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.338192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425926 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -136.962 Base-Backbone interact. energy: 0.597 local terms energy: -107.927957 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -474.478399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.478399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.498580 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -136.182 Base-Backbone interact. energy: 2.264 local terms energy: -111.911625 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -595.933867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304526 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.157 local terms energy: -155.969607 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -51.542 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: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.981099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315544 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.016 local terms energy: -160.084966 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -583.860693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121173 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.002 local terms energy: -156.180899 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.345445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639857 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.001 local terms energy: -164.133552 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.015806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347217 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.044 local terms energy: -151.568050 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -528.733365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553203 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.217 local terms energy: -139.297833 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.940 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -503.340911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.340911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600154 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -136.113 Base-Backbone interact. energy: 0.784 local terms energy: -130.374304 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -497.575722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730482 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.311 local terms energy: -130.380472 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 1.155 (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: 404 Temperature: 1.300000 Total energy: -499.473403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452681 (E_RNA) where: Base-Base interactions energy: -370.475 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.679 local terms energy: -129.298956 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.979 (S_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: 404 Temperature: 1.350000 Total energy: -461.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.711757 (E_RNA) where: Base-Base interactions energy: -346.679 where: short stacking energy: -124.602 Base-Backbone interact. energy: -1.267 local terms energy: -119.766120 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 5.918 (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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -601.445660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565650 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.000 local terms energy: -166.840585 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.213701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419750 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.002 local terms energy: -159.658545 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.734 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -577.730255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117125 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.242 local terms energy: -155.350162 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -581.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898399 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.500194 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -559.792558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103796 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.084 local terms energy: -147.786633 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -519.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.624186 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -141.099 Base-Backbone interact. energy: 2.325 local terms energy: -148.185519 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -509.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.771642 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.273 local terms energy: -131.538958 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.031 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -497.247582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553368 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.466 local terms energy: -135.556884 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -506.114564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.114564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937562 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -142.055 Base-Backbone interact. energy: 1.642 local terms energy: -123.345198 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.625 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -476.964664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.267462 (E_RNA) where: Base-Base interactions energy: -357.283 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.493 local terms energy: -122.491821 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -606.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.529786 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.412 local terms energy: -169.004304 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.150 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: 406 Temperature: 0.950000 Total energy: -590.629574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993614 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.178 local terms energy: -162.213918 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -577.684547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936448 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.008 local terms energy: -147.311106 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -571.311245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758955 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.004 local terms energy: -156.726582 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.156353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777041 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.003 local terms energy: -149.552039 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -48.101 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -524.540168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024685 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -134.103 Base-Backbone interact. energy: 1.910 local terms energy: -144.574246 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.543 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -522.558254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052959 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -137.895 Base-Backbone interact. energy: 0.690 local terms energy: -140.852441 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -498.134137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286238 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -141.874 Base-Backbone interact. energy: 1.815 local terms energy: -131.182410 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -484.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027862 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -131.328 Base-Backbone interact. energy: 3.215 local terms energy: -126.805055 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -443.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.487356 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -126.253 Base-Backbone interact. energy: 0.230 local terms energy: -110.918651 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -599.836409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939343 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -167.166 Base-Backbone interact. energy: 1.133 local terms energy: -167.738150 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.366605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.545306 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.247 local terms energy: -161.804154 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.267 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616640 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.078 local terms energy: -164.298173 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -572.756534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341862 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -161.264 Base-Backbone interact. energy: 0.278 local terms energy: -155.146300 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025948 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -155.725756 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.256 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -526.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215403 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -147.264 Base-Backbone interact. energy: 1.103 local terms energy: -120.741134 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -496.785883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.155199 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.424 local terms energy: -134.544295 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 4.369 (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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -506.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.239608 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.321 local terms energy: -123.374675 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -490.964678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.964678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556876 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.713 local terms energy: -130.068868 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.534 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -456.212826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.212826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130089 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.039 local terms energy: -120.642406 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -601.280097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615005 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.003 local terms energy: -169.936782 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.063 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -596.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354668 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.004 local terms energy: -168.580850 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.740461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058766 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -161.616 Base-Backbone interact. energy: 0.808 local terms energy: -160.765254 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.750469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814289 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.002 local terms energy: -159.951085 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -566.133294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630406 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.733 local terms energy: -146.197265 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -520.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.680741 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -143.177 Base-Backbone interact. energy: 0.389 local terms energy: -133.561812 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.963 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -497.838547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985281 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -134.026 Base-Backbone interact. energy: 0.679 local terms energy: -130.383031 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -486.993056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324880 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.283 local terms energy: -129.128762 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -474.520048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.520048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869219 (E_RNA) where: Base-Base interactions energy: -342.402 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.648 local terms energy: -135.819660 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -461.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189184 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -127.768 Base-Backbone interact. energy: 0.109 local terms energy: -125.848447 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -593.691166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956455 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -166.263272 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.778 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -589.625268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947819 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.124 local terms energy: -163.578733 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.773 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -579.350511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820541 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.011 local terms energy: -151.506603 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -577.214624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549483 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.651249 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.151 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215897 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.006 local terms energy: -158.272686 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -52.683 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: 409 Temperature: 1.150000 Total energy: -520.786900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283586 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -143.010 Base-Backbone interact. energy: 4.451 local terms energy: -141.625656 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.522 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -512.300409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086891 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -137.572 Base-Backbone interact. energy: 1.032 local terms energy: -136.186016 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -35.296 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -478.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993887 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -137.214 Base-Backbone interact. energy: 0.883 local terms energy: -129.985046 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 4.881 (S_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: 409 Temperature: 1.300000 Total energy: -500.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.809237 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -136.399 Base-Backbone interact. energy: 0.314 local terms energy: -132.595018 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -485.176978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.176978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410686 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -133.760 Base-Backbone interact. energy: 2.968 local terms energy: -133.407157 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.328 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.520859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615795 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.000 local terms energy: -163.282144 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.217 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -592.840990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024252 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.014 local terms energy: -166.117968 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.380 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: 410 Temperature: 1.000000 Total energy: -588.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583305 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.007 local terms energy: -157.836590 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -566.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589474 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.028 local terms energy: -142.443861 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -45.337 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -584.676841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804786 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.000 local terms energy: -156.552712 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.119 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -522.370980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039232 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.248 local terms energy: -128.044901 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.642 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -504.131888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.131888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945071 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -141.198 Base-Backbone interact. energy: 7.466 local terms energy: -142.847992 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -488.049356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389196 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.190 local terms energy: -127.746055 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.340 (S_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: 410 Temperature: 1.300000 Total energy: -498.478085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352650 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.508 local terms energy: -123.434219 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -37.057 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -480.722930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.722930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.353628 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -137.995 Base-Backbone interact. energy: 4.561 local terms energy: -121.244982 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -35.104 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -606.771470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145045 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.000 local terms energy: -166.447388 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -595.548515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623799 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.004 local terms energy: -158.978549 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -586.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.372085 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.623880 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.015 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -567.850228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.850228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297680 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.007 local terms energy: -142.068956 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.088139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243606 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.157 local terms energy: -163.345030 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -526.533424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.533424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894579 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.054 local terms energy: -140.628721 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -39.974 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -517.898243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.898243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626774 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.164 local terms energy: -141.701808 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -492.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003702 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -131.414 Base-Backbone interact. energy: 2.911 local terms energy: -137.137349 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.495 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -500.412477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.412477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968632 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -135.981 Base-Backbone interact. energy: 4.300 local terms energy: -131.344995 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.377 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -499.190373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126042 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.800 local terms energy: -123.616826 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 1.936 (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: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -600.115651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429177 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.041 local terms energy: -159.297683 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.642658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722353 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.001 local terms energy: -159.956811 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -581.683082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014614 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.000 local terms energy: -162.153687 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -585.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071913 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -158.109 Base-Backbone interact. energy: 0.235 local terms energy: -166.134711 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.299 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -561.672603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901690 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.220158 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -527.165258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156534 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.028 local terms energy: -135.946658 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -526.945728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.891730 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.284 local terms energy: -131.330094 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -491.397034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762340 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -129.773 Base-Backbone interact. energy: 0.105 local terms energy: -125.605447 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -505.444215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.444215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622605 (E_RNA) where: Base-Base interactions energy: -372.448 where: short stacking energy: -140.011 Base-Backbone interact. energy: 0.104 local terms energy: -134.279053 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.178 (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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -464.310953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.834076 (E_RNA) where: Base-Base interactions energy: -346.662 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.136 local terms energy: -121.036464 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 3.523 (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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -600.555569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651695 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.003 local terms energy: -159.162463 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -581.354671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608017 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.000 local terms energy: -160.372718 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -46.095 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -592.448230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859477 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.005 local terms energy: -164.981969 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -582.391078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569443 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.002 local terms energy: -154.208535 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -574.012696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628186 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.336 local terms energy: -157.382985 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -50.425 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -534.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408867 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -141.721 Base-Backbone interact. energy: 0.653 local terms energy: -140.133102 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.236 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -514.108874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.108874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051015 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.519 local terms energy: -137.760175 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -507.939827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613132 (E_RNA) where: Base-Base interactions energy: -371.987 where: short stacking energy: -137.305 Base-Backbone interact. energy: 0.397 local terms energy: -138.023773 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 1.673 (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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -486.765939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.765939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.891085 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.194 local terms energy: -129.047823 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -472.516505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782135 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -126.953 Base-Backbone interact. energy: 1.084 local terms energy: -131.337014 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -599.303616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485691 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.123 local terms energy: -154.554635 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -592.119650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335915 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.000 local terms energy: -160.554758 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -596.962148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151493 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.597360 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.580 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477634 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.122 local terms energy: -156.565831 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.822 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -568.141845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285487 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -148.978542 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.214 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -520.396838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.396838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654737 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.756 local terms energy: -136.509877 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.980 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -514.296535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098389 (E_RNA) where: Base-Base interactions energy: -379.044 where: short stacking energy: -150.414 Base-Backbone interact. energy: 1.729 local terms energy: -137.784198 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.038516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833937 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -135.954 Base-Backbone interact. energy: 0.076 local terms energy: -125.453118 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.585 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -484.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.926237 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.513 local terms energy: -128.971139 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -36.351 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -442.645913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.645913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.340131 (E_RNA) where: Base-Base interactions energy: -325.441 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.580 local terms energy: -120.517297 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -602.234211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.234211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317340 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.001 local terms energy: -166.287708 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.038 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: 415 Temperature: 0.950000 Total energy: -590.356839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726006 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.042 local terms energy: -155.217538 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.273 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233518 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.238 local terms energy: -157.020732 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.873 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -579.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471497 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.008 local terms energy: -145.865090 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -576.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667890 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.002 local terms energy: -154.206057 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.283 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -526.275723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743076 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.410 local terms energy: -127.637258 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -39.320 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -513.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.241546 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -144.403 Base-Backbone interact. energy: 0.951 local terms energy: -134.241018 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -500.854159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.854159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171142 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -141.907 Base-Backbone interact. energy: 2.140 local terms energy: -127.195244 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -498.667221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.586596 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -138.566 Base-Backbone interact. energy: -1.085 local terms energy: -122.524953 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -443.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.070306 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -127.355 Base-Backbone interact. energy: -1.041 local terms energy: -99.699209 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 1.941 (S_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: 416 Temperature: 0.900000 Total energy: -587.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328603 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.005 local terms energy: -166.866121 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -591.261540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.261540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557484 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.004 local terms energy: -162.259632 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.919349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299885 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.157 local terms energy: -167.642339 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.196 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -584.585065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656778 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.045 local terms energy: -154.484419 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.678477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746251 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.006 local terms energy: -147.036702 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -535.132510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.725391 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.536 local terms energy: -140.868595 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -522.442838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214237 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -145.841 Base-Backbone interact. energy: 1.874 local terms energy: -125.608034 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -494.340287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963145 (E_RNA) where: Base-Base interactions energy: -360.108 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.529 local terms energy: -137.828769 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -511.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553380 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -144.319 Base-Backbone interact. energy: 3.062 local terms energy: -132.109254 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 2.667 (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: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -443.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.855343 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.778 local terms energy: -118.277171 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -592.273201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772561 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.001 local terms energy: -160.229434 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.182 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.785818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261048 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -164.517216 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.636 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -579.475829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722651 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.002 local terms energy: -156.899586 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.821 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -573.192083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914397 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.021 local terms energy: -150.115889 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.931 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.380227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549535 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.000 local terms energy: -159.139515 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -537.087597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178421 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -143.240 Base-Backbone interact. energy: 4.119 local terms energy: -136.101239 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -506.259974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.713546 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.637 local terms energy: -128.113791 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.014 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -497.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.882815 (E_RNA) where: Base-Base interactions energy: -365.231 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.612 local terms energy: -138.324569 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -499.898762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.912908 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.821 local terms energy: -116.987316 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -444.835931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.835931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066688 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -124.193 Base-Backbone interact. energy: 0.446 local terms energy: -116.897975 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -598.888583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385987 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.003 local terms energy: -167.010701 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.553586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833989 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.043 local terms energy: -156.619246 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -46.860 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -575.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615684 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.042 local terms energy: -156.866217 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -574.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673001 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -148.052041 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.790973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296439 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -153.168491 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.859 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -532.564626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.564626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230088 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.349 local terms energy: -142.056076 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.154 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -507.550985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.777181 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.085 local terms energy: -127.748809 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -503.436758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.306513 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.799 local terms energy: -135.714279 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -494.370283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013263 (E_RNA) where: Base-Base interactions energy: -361.635 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.049 local terms energy: -133.329171 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -38.624 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -481.910194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.910194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.376894 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.365 local terms energy: -115.218799 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.467 (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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -598.037608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222151 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.576 local terms energy: -168.815298 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.688 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: 419 Temperature: 0.950000 Total energy: -590.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057712 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.001651 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -585.159495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.159495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567601 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.300775 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.220 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: 419 Temperature: 1.050000 Total energy: -582.253391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496445 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.009 local terms energy: -148.952809 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -572.695351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815942 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.000 local terms energy: -158.418513 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -516.859655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358219 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.526 local terms energy: -141.453448 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.322 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -499.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.004569 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -134.960 Base-Backbone interact. energy: 0.103 local terms energy: -131.466001 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -493.553928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952961 (E_RNA) where: Base-Base interactions energy: -368.820 where: short stacking energy: -142.242 Base-Backbone interact. energy: 0.901 local terms energy: -127.804817 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 1.399 (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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -501.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005649 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.180 local terms energy: -128.161141 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -37.593 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -452.125374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.125374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168390 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.859 local terms energy: -130.214365 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 6.043 (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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.928833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175171 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.003 local terms energy: -167.950714 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.387 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: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -593.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070805 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.562453 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -594.060142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342831 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -162.293947 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -586.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264442 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.012 local terms energy: -164.133170 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.134 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -574.232950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541907 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.289 local terms energy: -157.069517 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -45.981 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -530.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921482 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -141.965 Base-Backbone interact. energy: 0.837 local terms energy: -134.448401 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -41.606 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.282584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359208 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -141.461 Base-Backbone interact. energy: 0.789 local terms energy: -134.166331 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177990 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.592 local terms energy: -123.256849 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -490.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.405053 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.498 local terms energy: -125.775216 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -458.275669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.292317 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -126.210 Base-Backbone interact. energy: 3.430 local terms energy: -111.539614 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -600.996147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468764 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.002 local terms energy: -170.362410 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -601.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874381 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.468 local terms energy: -167.713551 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.797 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -585.552323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056427 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.276566 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.099713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450290 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.000 local terms energy: -167.931386 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.874 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.632283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855255 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.001 local terms energy: -146.116761 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -521.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.372961 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -142.696 Base-Backbone interact. energy: 0.739 local terms energy: -137.419423 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -34.792 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -519.239717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141113 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.526 local terms energy: -139.716608 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -37.636 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -510.062910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673740 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.750 local terms energy: -128.628028 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -38.191 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -511.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.883632 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.483 local terms energy: -130.948490 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.523 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -475.281552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.281552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366500 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.349 local terms energy: -131.585655 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 6.085 (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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.118184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395968 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.065 local terms energy: -163.107511 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -596.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329254 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.003 local terms energy: -173.718406 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.378 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -606.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366691 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.042 local terms energy: -167.997604 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.594472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867887 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -163.617983 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -566.128452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314272 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.001 local terms energy: -146.671735 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -517.299597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925077 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -140.091 Base-Backbone interact. energy: 2.218 local terms energy: -145.318075 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -520.961198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420540 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -138.575 Base-Backbone interact. energy: 1.035 local terms energy: -133.350429 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -504.370308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.898274 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -137.962 Base-Backbone interact. energy: 0.083 local terms energy: -138.369526 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -42.238 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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -497.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729173 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.975 local terms energy: -127.017527 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.785 (S_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: 422 Temperature: 1.350000 Total energy: -487.733854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131615 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -135.906 Base-Backbone interact. energy: 0.332 local terms energy: -120.871460 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -595.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556153 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.000 local terms energy: -156.691091 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.103 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.901141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056376 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -149.246334 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.539 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: 423 Temperature: 1.000000 Total energy: -586.605080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866703 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -161.335394 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.325 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365122 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.238 local terms energy: -152.263077 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -580.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969057 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.241 local terms energy: -159.074059 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -517.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777560 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -143.164 Base-Backbone interact. energy: -1.118 local terms energy: -138.998088 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -510.777724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.777724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679767 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -141.924 Base-Backbone interact. energy: -0.307 local terms energy: -126.739842 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.902 (S_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: 423 Temperature: 1.250000 Total energy: -515.289534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310949 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.038 local terms energy: -131.003110 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -41.298 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -498.754333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250277 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -132.362 Base-Backbone interact. energy: 3.440 local terms energy: -127.264476 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -461.148055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.812194 (E_RNA) where: Base-Base interactions energy: -348.955 where: short stacking energy: -132.360 Base-Backbone interact. energy: 0.452 local terms energy: -116.309600 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -600.665067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807112 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.002 local terms energy: -160.074111 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -587.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092178 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.042 local terms energy: -159.966472 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -584.769605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408313 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.000 local terms energy: -150.992992 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -575.864688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349309 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.003 local terms energy: -158.103339 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.546 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.459757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.729273 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.124 local terms energy: -148.103954 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -509.821941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.889880 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.768 local terms energy: -131.755926 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -37.795 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -519.154316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.154316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891163 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.250 local terms energy: -142.648297 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -505.127308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163293 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -142.667 Base-Backbone interact. energy: 5.843 local terms energy: -137.940215 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -499.011553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.011553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.908498 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.250 local terms energy: -126.356701 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -472.152912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119144 (E_RNA) where: Base-Base interactions energy: -352.881 where: short stacking energy: -123.442 Base-Backbone interact. energy: 1.877 local terms energy: -123.115352 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -596.910293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023534 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -157.633835 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -591.155622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360727 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.002 local terms energy: -165.386596 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -578.651574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072510 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.892463 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.264399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891145 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.003 local terms energy: -151.765337 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.407 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -573.120031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215694 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.513 local terms energy: -154.839530 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 1.096 (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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -519.185322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.185322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318632 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -135.119 Base-Backbone interact. energy: 3.060 local terms energy: -138.698818 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -39.152 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -508.047434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917717 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -135.149 Base-Backbone interact. energy: 1.816 local terms energy: -137.021280 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -500.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971908 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.393 local terms energy: -134.921222 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -505.500687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.500687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753988 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.289 local terms energy: -129.877965 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -490.358410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.854968 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.406 local terms energy: -128.677004 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.497 (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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.641520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069598 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -159.676513 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -609.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.811089 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.000 local terms energy: -165.344277 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.416 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.328279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475881 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.158 local terms energy: -162.172055 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.997 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -575.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771087 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.002 local terms energy: -155.374358 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -571.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823992 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.010 local terms energy: -163.093687 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -527.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.037738 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -147.142 Base-Backbone interact. energy: 0.977 local terms energy: -135.218747 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -512.107104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564347 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.005 local terms energy: -129.621257 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -38.949 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -510.146850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.146850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605820 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -138.967 Base-Backbone interact. energy: -1.336 local terms energy: -125.816683 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -38.370 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -459.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427484 (E_RNA) where: Base-Base interactions energy: -338.551 where: short stacking energy: -118.644 Base-Backbone interact. energy: 1.079 local terms energy: -123.955673 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -481.977150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.977150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.061376 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -128.817 Base-Backbone interact. energy: 2.827 local terms energy: -133.144931 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -38.985 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.053865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290317 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.007 local terms energy: -163.623257 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.364909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475165 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.000 local terms energy: -168.402284 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.412 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -584.878101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005049 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.002 local terms energy: -153.042098 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.192133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492960 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.002 local terms energy: -154.093781 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -564.311865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523958 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.007 local terms energy: -140.541532 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -525.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683689 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -131.301 Base-Backbone interact. energy: 1.391 local terms energy: -139.849583 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -34.971 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -515.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648829 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -138.220 Base-Backbone interact. energy: 1.345 local terms energy: -138.616923 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -508.982261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625400 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -136.135 Base-Backbone interact. energy: 0.035 local terms energy: -139.741022 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -485.910378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.910378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610115 (E_RNA) where: Base-Base interactions energy: -360.317 where: short stacking energy: -132.363 Base-Backbone interact. energy: -1.475 local terms energy: -125.818071 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 1.700 (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: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -481.772414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.430768 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -134.558 Base-Backbone interact. energy: 3.302 local terms energy: -113.287106 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -591.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739595 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.280 local terms energy: -156.028687 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -605.067345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131540 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.588 local terms energy: -167.721504 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -583.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776824 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -161.625 Base-Backbone interact. energy: 5.753 local terms energy: -158.630031 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -577.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103397 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.005 local terms energy: -153.272949 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.152 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -538.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943644 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.681 local terms energy: -138.731617 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -554.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494438 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.042 local terms energy: -143.830336 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.334 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -520.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777326 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -138.071 Base-Backbone interact. energy: 0.529 local terms energy: -119.271795 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.494 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -512.276570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.354092 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -133.359 Base-Backbone interact. energy: 0.086 local terms energy: -130.952355 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -496.213863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.147322 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -136.806 Base-Backbone interact. energy: 0.255 local terms energy: -118.313454 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.159 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -487.045124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.045124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006548 (E_RNA) where: Base-Base interactions energy: -364.383 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.952 local terms energy: -125.671248 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 3.961 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -606.110252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716630 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.618 local terms energy: -170.080986 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.220034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976755 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.239 local terms energy: -174.474207 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.429978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756574 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.745603 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -570.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374630 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.863497 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.464 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -525.360544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.801055 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -139.197 Base-Backbone interact. energy: 1.817 local terms energy: -134.277514 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.441 (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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -558.666708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512912 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.212 local terms energy: -149.801957 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -519.822720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320017 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.224 local terms energy: -124.947377 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -507.200477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179003 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -144.205 Base-Backbone interact. energy: 2.985 local terms energy: -128.899629 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.979 (S_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: 429 Temperature: 1.300000 Total energy: -473.317132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.317132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.709686 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -129.808 Base-Backbone interact. energy: 0.053 local terms energy: -117.683671 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -33.566 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -469.866586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.866586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128507 (E_RNA) where: Base-Base interactions energy: -332.132 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.461 local terms energy: -140.645919 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.322518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397017 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.991781 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -602.555454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759883 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.000 local terms energy: -164.026612 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.094398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384230 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.011 local terms energy: -163.422157 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -580.804915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333924 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.002 local terms energy: -154.865126 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -566.846867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165279 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.003 local terms energy: -145.118396 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.873 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -519.185903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.185903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885234 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.565 local terms energy: -136.627757 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -524.719672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170232 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.373 local terms energy: -146.667482 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -519.566315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882930 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.066 local terms energy: -132.641432 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -477.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.711262 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.522 local terms energy: -119.063282 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 4.667 (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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -477.578295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074466 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.018 local terms energy: -120.358272 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -600.938156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092907 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.004 local terms energy: -163.146792 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.335 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: 431 Temperature: 0.950000 Total energy: -588.943598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054837 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.091 local terms energy: -162.503819 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.506108 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.289 local terms energy: -167.005213 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -570.892587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385148 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -151.135815 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -48.255 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -579.942565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189906 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.041 local terms energy: -147.996392 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -48.876 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -516.186831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.482202 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.218 local terms energy: -140.989178 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.802880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811236 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -147.938 Base-Backbone interact. energy: 0.375 local terms energy: -138.083563 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -523.455583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.455583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.254164 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -143.313 Base-Backbone interact. energy: 3.888 local terms energy: -130.416619 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.799 (S_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: -480.015675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.266180 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -134.186 Base-Backbone interact. energy: 0.767 local terms energy: -122.706506 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -447.410060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.410060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327074 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.260 local terms energy: -125.589706 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 6.917 (S_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: -589.447543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779684 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.071139 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -593.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067964 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.044 local terms energy: -162.220989 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -586.024407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623124 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.004 local terms energy: -154.395758 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.720439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126887 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.122 local terms energy: -165.706828 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.382 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -575.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544689 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.000 local terms energy: -160.178340 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -525.107064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.107064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832459 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.686 local terms energy: -137.741377 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.554 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -526.553127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.096980 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -145.858 Base-Backbone interact. energy: 1.265 local terms energy: -138.509670 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -41.091 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -508.628079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.220158 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -141.248 Base-Backbone interact. energy: -1.147 local terms energy: -124.908536 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.592 (S_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: -498.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.925393 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -142.707 Base-Backbone interact. energy: 1.078 local terms energy: -126.803977 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -502.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863767 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -134.730 Base-Backbone interact. energy: 1.163 local terms energy: -132.518692 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -597.288069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.288069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759969 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -168.235879 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -587.998646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365879 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.126 local terms energy: -161.052908 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -589.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322169 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.043 local terms energy: -162.824270 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -579.839367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906224 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.546927 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -574.223442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843935 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.000 local terms energy: -156.024052 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.686 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -535.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791007 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.033 local terms energy: -138.387921 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. 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: -523.013198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.013198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317780 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -140.489 Base-Backbone interact. energy: 0.808 local terms energy: -129.245317 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -497.093292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164794 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.524 local terms energy: -120.432731 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -479.719467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774172 (E_RNA) where: Base-Base interactions energy: -367.002 where: short stacking energy: -130.874 Base-Backbone interact. energy: 1.008 local terms energy: -114.779246 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 1.055 (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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -482.520609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.192851 (E_RNA) where: Base-Base interactions energy: -352.353 where: short stacking energy: -129.761 Base-Backbone interact. energy: 0.016 local terms energy: -134.856242 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103070 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.282 local terms energy: -165.669598 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.414747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664801 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.002 local terms energy: -166.310553 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -582.740652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906412 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -162.709 Base-Backbone interact. energy: 0.617 local terms energy: -159.835492 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -575.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900067 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.305 local terms energy: -146.787358 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.569 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: 434 Temperature: 1.100000 Total energy: -543.986881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.986881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.470701 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -140.599 Base-Backbone interact. energy: 0.356 local terms energy: -141.100059 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -43.165 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -566.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642599 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.039 local terms energy: -153.475720 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.341 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -501.254206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.021597 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.732 local terms energy: -128.542393 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. 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: -520.677600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.677600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939991 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.659 local terms energy: -130.553286 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -504.717333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466323 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -140.791 Base-Backbone interact. energy: 0.446 local terms energy: -134.146094 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -37.127 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -496.630207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.630207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753701 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.210 local terms energy: -129.312476 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H169-ade2d978_01 DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -595.714225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074870 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.074 local terms energy: -160.558156 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -592.054736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281023 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.164 local terms energy: -168.346929 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.994 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.552898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694542 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -157.597151 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.708 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.374681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938764 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.002 local terms energy: -156.748024 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -541.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163370 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -144.753 Base-Backbone interact. energy: 3.593 local terms energy: -138.438558 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -40.268 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457246 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.001 local terms energy: -148.546244 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -515.542065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786882 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.751 local terms energy: -126.848129 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.001 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -501.309482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.309482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.766205 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.447 local terms energy: -126.594576 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -481.287683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.287683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.917462 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -132.123 Base-Backbone interact. energy: 0.021 local terms energy: -125.253103 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -481.400527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.400527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204171 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.427 local terms energy: -128.024894 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -599.187075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389495 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.536269 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.865 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.946268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.946268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071594 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.008 local terms energy: -165.040000 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134424 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.449 local terms energy: -151.502587 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.769003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950776 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.042 local terms energy: -150.154146 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.495517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700297 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.002 local terms energy: -158.500532 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -47.751 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -541.253676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899800 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -142.830 Base-Backbone interact. energy: -1.086 local terms energy: -148.412374 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.939 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -501.898478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817518 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -139.063 Base-Backbone interact. energy: 0.175 local terms energy: -123.519516 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -501.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.018159 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.147 local terms energy: -132.051141 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.670 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -471.573977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.573977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723770 (E_RNA) where: Base-Base interactions energy: -353.809 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.086 local terms energy: -118.828790 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -33.159 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: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -473.156845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.489818 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.988 local terms energy: -113.823642 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE