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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/BAG1-a1d59cd1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-a1d59cd1/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 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: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -369.674921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.674921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.041138 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -83.579 Base-Backbone interact. energy: -1.594 local terms energy: -126.079299 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -338.764371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.764371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703650 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -73.404 Base-Backbone interact. energy: 0.352 local terms energy: -94.754920 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -347.017448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.137633 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.262 local terms energy: -112.583417 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 6.120 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -357.830653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.830653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013430 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.304 local terms energy: -117.101208 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -387.509627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.509627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.302700 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.805 local terms energy: -117.416011 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -327.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.093720 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.078 local terms energy: -104.768715 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -319.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683360 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.395 local terms energy: -98.333825 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -263.455301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.918645 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.565 local terms energy: -89.853024 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -244.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.755960 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.419 local terms energy: -85.313192 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -1.854 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 12.490 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -294.411738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.528404 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.224 local terms energy: -93.882601 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -377.184759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040481 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.120 local terms energy: -120.423726 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -376.757170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.757170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.761718 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -94.696 Base-Backbone interact. energy: 0.312 local terms energy: -115.470508 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.995620 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.291 local terms energy: -91.681669 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -418.053048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.053048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.683619 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.683 local terms energy: -110.552663 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 7.631 (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: 3 Temperature: 1.100000 Total energy: -374.104587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.104587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389761 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.119 local terms energy: -98.676863 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -341.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292105 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.110 local terms energy: -106.525628 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -338.307745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.683501 (E_RNA) where: Base-Base interactions energy: -238.943 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.466 local terms energy: -108.883474 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -280.812479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.812479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.175735 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -75.687 Base-Backbone interact. energy: 0.921 local terms energy: -98.570739 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 20.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -271.683979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.683979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.488197 (E_RNA) where: Base-Base interactions energy: -189.153 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.761 local terms energy: -95.574065 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 13.804 (S_DIST_RNA) chem. 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: -294.200039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852966 (E_RNA) where: Base-Base interactions energy: -213.591 where: short stacking energy: -82.158 Base-Backbone interact. energy: 5.627 local terms energy: -100.889113 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. 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: -425.066500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.722211 (E_RNA) where: Base-Base interactions energy: -306.876 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.210 local terms energy: -120.830399 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -361.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.821846 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.076 local terms energy: -107.947181 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -432.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.942263 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.586 local terms energy: -117.809398 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.046077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528824 (E_RNA) where: Base-Base interactions energy: -284.804 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.248 local terms energy: -96.476554 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.481881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.481881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.304043 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.453 local terms energy: -105.622358 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.947747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.815374 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.509 local terms energy: -98.510837 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 14.868 (S_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: -345.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.647202 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.239 local terms energy: -107.295252 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -344.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.521035 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -100.656 Base-Backbone interact. energy: 0.641 local terms energy: -97.185223 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -338.498840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.498840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476216 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -85.390 Base-Backbone interact. energy: 0.599 local terms energy: -103.936683 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -275.304004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.189752 (E_RNA) where: Base-Base interactions energy: -200.486 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.532 local terms energy: -96.172486 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -424.275506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.275506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.324692 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.460 local terms energy: -126.224990 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.699108 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.214 local terms energy: -138.813345 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -356.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.093467 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.016 local terms energy: -112.403503 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -416.133312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250436 (E_RNA) where: Base-Base interactions energy: -306.158 where: short stacking energy: -116.953 Base-Backbone interact. energy: 0.219 local terms energy: -118.631711 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -364.768501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.768501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.227714 (E_RNA) where: Base-Base interactions energy: -278.588 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.705 local terms energy: -96.912792 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -386.230988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.633953 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -98.677 Base-Backbone interact. energy: -1.205 local terms energy: -113.005168 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -365.371100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.649166 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -104.325 Base-Backbone interact. energy: -0.187 local terms energy: -106.725745 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -419.478850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.220840 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.634 local terms energy: -116.231335 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -356.108018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490165 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.037 local terms energy: -100.804510 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -281.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939104 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.877 local terms energy: -84.882279 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 11.467 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -474.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535810 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.531 local terms energy: -134.742197 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -421.882120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.882120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414875 (E_RNA) where: Base-Base interactions energy: -326.959 where: short stacking energy: -102.289 Base-Backbone interact. energy: 0.037 local terms energy: -98.493037 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -444.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.508966 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.044 local terms energy: -122.542647 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -347.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984763 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -91.172 Base-Backbone interact. energy: -1.088 local terms energy: -104.538853 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -387.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.220831 (E_RNA) where: Base-Base interactions energy: -277.701 where: short stacking energy: -104.481 Base-Backbone interact. energy: -1.238 local terms energy: -119.281867 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -400.331998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.663678 (E_RNA) where: Base-Base interactions energy: -281.439 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.215 local terms energy: -120.010390 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 1.332 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -439.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.796202 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.655 local terms energy: -113.673335 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -357.870278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.870278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.116864 (E_RNA) where: Base-Base interactions energy: -262.817 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.353 local terms energy: -101.124957 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -412.284971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.284971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.714790 (E_RNA) where: Base-Base interactions energy: -300.334 where: short stacking energy: -116.157 Base-Backbone interact. energy: 0.363 local terms energy: -116.855905 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -306.834366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725872 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -78.118 Base-Backbone interact. energy: -1.236 local terms energy: -104.910732 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -473.430237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177524 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.234 local terms energy: -131.203786 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -456.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.431955 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -131.323 Base-Backbone interact. energy: 0.187 local terms energy: -133.018184 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -420.961818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.961818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.860238 (E_RNA) where: Base-Base interactions energy: -319.323 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.412 local terms energy: -107.125380 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -23.077 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -392.515876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.515876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.999642 (E_RNA) where: Base-Base interactions energy: -283.217 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.771 local terms energy: -120.010896 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 11.484 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -349.495633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.495633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149583 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.687 local terms energy: -118.494911 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -452.974257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.974257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436856 (E_RNA) where: Base-Base interactions energy: -316.700 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.826 local terms energy: -146.911719 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -428.564087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.564087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.857188 (E_RNA) where: Base-Base interactions energy: -316.000 where: short stacking energy: -112.353 Base-Backbone interact. energy: -1.684 local terms energy: -113.173473 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 2.293 (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: 7 Temperature: 1.250000 Total energy: -430.658672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.658672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749105 (E_RNA) where: Base-Base interactions energy: -303.605 where: short stacking energy: -111.909 Base-Backbone interact. energy: 0.450 local terms energy: -131.476796 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -338.772017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.784248 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.279 local terms energy: -98.559376 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -314.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.370560 (E_RNA) where: Base-Base interactions energy: -217.026 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.746 local terms energy: -111.597731 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 14.465 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -491.864685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.864685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485897 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.901 local terms energy: -115.565769 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -32.629 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -461.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.661570 (E_RNA) where: Base-Base interactions energy: -330.880 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.093 local terms energy: -136.688292 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 6.084 (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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -432.910445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.673823 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -112.087 Base-Backbone interact. energy: 1.138 local terms energy: -108.712178 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -383.460037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917772 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -95.629 Base-Backbone interact. energy: -3.424 local terms energy: -118.531971 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -19.784 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -457.682034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.682034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022841 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.566 local terms energy: -129.279597 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 8.341 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -357.149092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.149092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440119 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -87.144 Base-Backbone interact. energy: 0.051 local terms energy: -111.084937 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -448.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851964 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.532 local terms energy: -133.946174 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -421.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.674922 (E_RNA) where: Base-Base interactions energy: -297.622 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.353 local terms energy: -126.699819 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -31.313 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -321.370429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.370429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.841790 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.176 local terms energy: -99.043265 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 13.471 (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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -319.888483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.888483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472263 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.711 local terms energy: -96.504144 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -500.285052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590598 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.052 local terms energy: -122.450053 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -34.833 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -448.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.239196 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.742 local terms energy: -117.527044 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -451.312266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373367 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.047 local terms energy: -118.060054 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -463.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412707 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -128.829 Base-Backbone interact. energy: 1.993 local terms energy: -131.447263 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -372.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002376 (E_RNA) where: Base-Base interactions energy: -269.584 where: short stacking energy: -91.175 Base-Backbone interact. energy: 2.113 local terms energy: -112.531873 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -453.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.594958 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -124.927 Base-Backbone interact. energy: -0.381 local terms energy: -140.945368 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -366.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445584 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.416 local terms energy: -110.925909 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 8.532 (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: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.429630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.429630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.002379 (E_RNA) where: Base-Base interactions energy: -310.634 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.676 local terms energy: -121.692449 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -33.122 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -374.872224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.808678 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.426 local terms energy: -105.899927 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -326.514637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.541747 (E_RNA) where: Base-Base interactions energy: -245.384 where: short stacking energy: -91.297 Base-Backbone interact. energy: -1.031 local terms energy: -101.126677 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 21.027 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105308 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.059 local terms energy: -139.390094 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -466.209135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.209135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.437923 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -129.320 Base-Backbone interact. energy: 0.769 local terms energy: -111.294811 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -468.523499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.523499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.701373 (E_RNA) where: Base-Base interactions energy: -338.915 where: short stacking energy: -131.042 Base-Backbone interact. energy: 0.293 local terms energy: -136.291565 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -440.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643530 (E_RNA) where: Base-Base interactions energy: -326.562 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.310 local terms energy: -118.771519 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 5.290 (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: 10 Temperature: 1.100000 Total energy: -462.583642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651093 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.616 local terms energy: -136.556401 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -345.806107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.806107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.889561 (E_RNA) where: Base-Base interactions energy: -250.250 where: short stacking energy: -92.299 Base-Backbone interact. energy: -1.638 local terms energy: -104.001778 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -458.024485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.765212 (E_RNA) where: Base-Base interactions energy: -353.653 where: short stacking energy: -132.334 Base-Backbone interact. energy: 3.400 local terms energy: -109.512417 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 1.741 (S_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: 10 Temperature: 1.250000 Total energy: -323.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.582047 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.667 local terms energy: -97.672182 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -383.585079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.905031 (E_RNA) where: Base-Base interactions energy: -285.141 where: short stacking energy: -114.604 Base-Backbone interact. energy: 0.345 local terms energy: -105.109340 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -346.814672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.814672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.067409 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -91.645 Base-Backbone interact. energy: 0.962 local terms energy: -108.114398 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 9.253 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.663513 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -136.658 Base-Backbone interact. energy: 0.798 local terms energy: -120.990101 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -477.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009639 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -140.702 Base-Backbone interact. energy: 2.499 local terms energy: -135.188813 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 7.238 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -447.603496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.330993 (E_RNA) where: Base-Base interactions energy: -345.966 where: short stacking energy: -115.620 Base-Backbone interact. energy: 2.474 local terms energy: -106.839117 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 2.727 (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: 11 Temperature: 1.050000 Total energy: -481.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.186334 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.986 local terms energy: -135.927950 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 8.510 (S_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: 11 Temperature: 1.100000 Total energy: -435.264894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.264894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.990433 (E_RNA) where: Base-Base interactions energy: -325.279 where: short stacking energy: -116.492 Base-Backbone interact. energy: 2.041 local terms energy: -119.751894 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -452.066046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.066046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.503116 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -128.891 Base-Backbone interact. energy: 0.588 local terms energy: -116.126659 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -391.020957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.462712 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -106.983 Base-Backbone interact. energy: -1.745 local terms energy: -119.852505 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -395.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.000888 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.326 local terms energy: -96.507279 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -362.017647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.017647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.194953 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -100.544 Base-Backbone interact. energy: 1.745 local terms energy: -104.775330 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -357.489267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.489267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088966 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -87.692 Base-Backbone interact. energy: -1.013 local terms energy: -103.713469 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -501.399065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.610361 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.540 local terms energy: -135.321820 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -35.905 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: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -495.187053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.687807 (E_RNA) where: Base-Base interactions energy: -353.087 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.305 local terms energy: -146.295782 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 4.501 (S_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: 12 Temperature: 1.000000 Total energy: -486.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391660 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -127.931 Base-Backbone interact. energy: -1.435 local terms energy: -151.597949 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -439.937556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.937556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672974 (E_RNA) where: Base-Base interactions energy: -325.523 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.026 local terms energy: -117.123702 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 2.735 (S_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: 12 Temperature: 1.100000 Total energy: -471.078990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.078990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.190757 (E_RNA) where: Base-Base interactions energy: -341.806 where: short stacking energy: -131.599 Base-Backbone interact. energy: 1.889 local terms energy: -135.274259 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.507 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969961 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.203 local terms energy: -129.047233 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -410.671909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.045603 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -113.864 Base-Backbone interact. energy: -1.232 local terms energy: -108.176875 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -346.708098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.252490 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.111 local terms energy: -106.843105 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 11.544 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -401.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.913872 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.817 local terms energy: -103.726610 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -341.191811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.191811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.074697 (E_RNA) where: Base-Base interactions energy: -258.531 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.103 local terms energy: -92.440112 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.254309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.207244 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.162 local terms energy: -133.364033 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.953 (S_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: -502.534721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289710 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -140.429 Base-Backbone interact. energy: 0.090 local terms energy: -146.593217 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 3.755 (S_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: -485.528274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.528274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.235081 (E_RNA) where: Base-Base interactions energy: -348.656 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.210 local terms energy: -142.369433 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 5.707 (S_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: 13 Temperature: 1.050000 Total energy: -477.422883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.476915 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.351 local terms energy: -131.622017 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -440.797518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.797518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363310 (E_RNA) where: Base-Base interactions energy: -327.350 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.054 local terms energy: -117.959197 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -417.796425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568800 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -118.309 Base-Backbone interact. energy: -1.017 local terms energy: -120.814418 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.430200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678847 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -118.872 Base-Backbone interact. energy: 6.713 local terms energy: -101.847818 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -429.772286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.772286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.135898 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -121.767 Base-Backbone interact. energy: -1.379 local terms energy: -118.001861 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -362.525961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.525961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.193825 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -105.991 Base-Backbone interact. energy: 2.093 local terms energy: -104.735659 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -366.335549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.335549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611087 (E_RNA) where: Base-Base interactions energy: -280.764 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.018 local terms energy: -96.829282 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -506.124748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.741258 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.044 local terms energy: -148.684127 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -500.418942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015519 (E_RNA) where: Base-Base interactions energy: -364.352 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.445 local terms energy: -139.219060 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.597 (S_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: -486.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.681402 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.607 local terms energy: -133.279450 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 2.987 (S_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: 14 Temperature: 1.050000 Total energy: -492.770172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149796 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -138.015 Base-Backbone interact. energy: 0.892 local terms energy: -129.044387 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 2.380 (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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -440.518350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.518350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122232 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.247 local terms energy: -133.581232 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -425.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199509 (E_RNA) where: Base-Base interactions energy: -314.853 where: short stacking energy: -120.631 Base-Backbone interact. energy: 1.702 local terms energy: -119.048222 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -431.707485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.707485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738056 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -119.159 Base-Backbone interact. energy: -1.268 local terms energy: -124.512115 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -365.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749887 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -104.892 Base-Backbone interact. energy: 3.257 local terms energy: -111.025763 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 8.877 (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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -394.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695370 (E_RNA) where: Base-Base interactions energy: -289.507 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.329 local terms energy: -107.858591 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -362.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.078308 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -96.235 Base-Backbone interact. energy: 1.115 local terms energy: -101.629499 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -510.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758245 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -128.493 Base-Backbone interact. energy: 0.127 local terms energy: -145.044710 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -506.975284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316173 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -141.430 Base-Backbone interact. energy: -1.151 local terms energy: -147.801061 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -42.114 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: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -497.145553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937030 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -139.655 Base-Backbone interact. energy: -1.329 local terms energy: -142.004032 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 5.791 (S_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: 15 Temperature: 1.050000 Total energy: -481.455713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.455713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.772275 (E_RNA) where: Base-Base interactions energy: -348.231 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.649 local terms energy: -137.892814 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 5.317 (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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -473.894462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653386 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -137.144 Base-Backbone interact. energy: 3.301 local terms energy: -137.064850 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 3.759 (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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -441.064779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.064779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.774973 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.648 local terms energy: -140.664752 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -422.688969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.688969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.745093 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.317 local terms energy: -119.400249 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -441.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875917 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.387 local terms energy: -121.713814 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -368.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937208 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.350 local terms energy: -97.995837 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -399.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.028268 (E_RNA) where: Base-Base interactions energy: -296.535 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.190 local terms energy: -114.302927 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -528.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830045 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.252 local terms energy: -145.408470 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -501.828907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.948138 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -129.745 Base-Backbone interact. energy: 1.213 local terms energy: -136.799941 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -513.671123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783426 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.685 local terms energy: -144.414188 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -42.502 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: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -470.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566289 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.669 local terms energy: -136.461925 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 6.947 (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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -477.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327349 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -130.523 Base-Backbone interact. energy: 1.612 local terms energy: -143.182189 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -455.151986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543149 (E_RNA) where: Base-Base interactions energy: -334.685 where: short stacking energy: -127.414 Base-Backbone interact. energy: -1.032 local terms energy: -127.837282 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.536179 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.628 local terms energy: -125.440268 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.393 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -443.309803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881460 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.080 local terms energy: -110.483561 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -376.454846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.454846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067292 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -118.768 Base-Backbone interact. energy: 0.146 local terms energy: -109.487252 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -364.997385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.997385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974823 (E_RNA) where: Base-Base interactions energy: -287.149 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.210 local terms energy: -93.616475 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -1.687 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 15.977 (S_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: 17 Temperature: 0.900000 Total energy: -533.221894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.221894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496114 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.825 local terms energy: -140.052628 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -502.844129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594632 (E_RNA) where: Base-Base interactions energy: -364.637 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.598 local terms energy: -139.360241 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 1.751 (S_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: 17 Temperature: 1.000000 Total energy: -512.645924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258909 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -153.896 Base-Backbone interact. energy: -1.491 local terms energy: -138.210272 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 3.613 (S_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: 17 Temperature: 1.050000 Total energy: -475.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130847 (E_RNA) where: Base-Base interactions energy: -346.115 where: short stacking energy: -133.279 Base-Backbone interact. energy: 0.354 local terms energy: -137.369922 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -446.459583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.282201 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -129.477 Base-Backbone interact. energy: 0.445 local terms energy: -131.904318 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -451.161935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.161935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234761 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -124.968 Base-Backbone interact. energy: -0.193 local terms energy: -121.320738 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -460.769378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.769378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772954 (E_RNA) where: Base-Base interactions energy: -334.425 where: short stacking energy: -126.825 Base-Backbone interact. energy: -1.427 local terms energy: -130.067450 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -463.362896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.362896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.872892 (E_RNA) where: Base-Base interactions energy: -353.977 where: short stacking energy: -134.718 Base-Backbone interact. energy: 0.355 local terms energy: -111.250900 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 1.510 (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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -346.741028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.741028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.560672 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.317 local terms energy: -103.577192 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -351.480666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.480666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.967642 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -90.256 Base-Backbone interact. energy: 0.429 local terms energy: -101.101523 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -528.170616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310490 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -149.028 Base-Backbone interact. energy: 0.322 local terms energy: -144.784384 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -496.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584563 (E_RNA) where: Base-Base interactions energy: -355.359 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.002 local terms energy: -143.223974 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -30.990 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.681746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.132672 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.579 local terms energy: -139.750013 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 4.451 (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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668541 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -132.213 Base-Backbone interact. energy: -1.495 local terms energy: -141.494323 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.016 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -484.451171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551016 (E_RNA) where: Base-Base interactions energy: -345.190 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.714 local terms energy: -141.646493 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -38.426 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -442.329250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.329250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953541 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.613 local terms energy: -124.850061 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 6.624 (S_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: 18 Temperature: 1.200000 Total energy: -456.810256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.502330 (E_RNA) where: Base-Base interactions energy: -345.536 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.008 local terms energy: -112.958280 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -431.277658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.330778 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.950 local terms energy: -113.657180 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.530152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.530152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.473724 (E_RNA) where: Base-Base interactions energy: -277.535 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.562 local terms energy: -111.585429 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -350.661150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.740695 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.322 local terms energy: -105.550555 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -531.134432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.318515 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.595 local terms energy: -145.186891 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.699 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -508.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058267 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -136.418 Base-Backbone interact. energy: 0.052 local terms energy: -131.950470 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -34.372 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -505.528943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911323 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.383 local terms energy: -144.743412 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -497.154867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.154867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327300 (E_RNA) where: Base-Base interactions energy: -351.800 where: short stacking energy: -139.978 Base-Backbone interact. energy: -1.441 local terms energy: -148.086191 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -485.433418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825770 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -129.735 Base-Backbone interact. energy: 0.700 local terms energy: -133.284456 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -28.921 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -480.471773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.660193 (E_RNA) where: Base-Base interactions energy: -351.998 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.497 local terms energy: -129.165696 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -409.242153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.321055 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.283 local terms energy: -118.171275 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 7.079 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -437.788902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.566907 (E_RNA) where: Base-Base interactions energy: -317.611 where: short stacking energy: -120.472 Base-Backbone interact. energy: -0.703 local terms energy: -126.252861 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 6.778 (S_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: 19 Temperature: 1.300000 Total energy: -409.741980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.741980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.903121 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.482 local terms energy: -112.183499 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -358.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468088 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.383 local terms energy: -101.935382 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 8.009 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -532.626765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596063 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -150.794 Base-Backbone interact. energy: -1.650 local terms energy: -147.653113 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.920 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.528603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.944273 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -130.842 Base-Backbone interact. energy: 2.757 local terms energy: -130.386843 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -494.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.832252 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -141.377 Base-Backbone interact. energy: -1.198 local terms energy: -142.254207 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -38.483 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -492.501380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451410 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.968 local terms energy: -131.111702 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -492.950574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.950574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.597037 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -142.185 Base-Backbone interact. energy: 1.266 local terms energy: -138.272259 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -464.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.463483 (E_RNA) where: Base-Base interactions energy: -347.285 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.331 local terms energy: -120.846937 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -34.637 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -461.075097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039695 (E_RNA) where: Base-Base interactions energy: -329.477 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.437 local terms energy: -135.124978 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -406.659895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.659895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.890608 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -123.482 Base-Backbone interact. energy: 0.576 local terms energy: -121.024763 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -374.122050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.122050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.106287 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.294 local terms energy: -118.507178 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. 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: -378.487144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.487144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872587 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.357 local terms energy: -110.686654 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -525.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463297 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.285 local terms energy: -142.916858 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -41.521 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -506.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907670 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -141.971 Base-Backbone interact. energy: 1.400 local terms energy: -147.219925 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -38.793 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -486.401655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684522 (E_RNA) where: Base-Base interactions energy: -347.103 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.418 local terms energy: -140.163493 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -33.727 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -505.072283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.072283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993872 (E_RNA) where: Base-Base interactions energy: -363.015 where: short stacking energy: -141.750 Base-Backbone interact. energy: 0.016 local terms energy: -144.994912 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.922 (S_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: 21 Temperature: 1.100000 Total energy: -488.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745175 (E_RNA) where: Base-Base interactions energy: -361.282 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.388 local terms energy: -129.075648 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 2.716 (S_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: 21 Temperature: 1.150000 Total energy: -466.996821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.996821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158714 (E_RNA) where: Base-Base interactions energy: -349.083 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.365 local terms energy: -122.710995 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -444.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.830399 (E_RNA) where: Base-Base interactions energy: -333.526 where: short stacking energy: -128.978 Base-Backbone interact. energy: 1.111 local terms energy: -117.415333 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -373.749704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.749704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.930363 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.295 local terms energy: -111.787168 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -402.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.854290 (E_RNA) where: Base-Base interactions energy: -296.600 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.106 local terms energy: -117.147622 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 11.809 (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: 21 Temperature: 1.350000 Total energy: -389.368815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.368815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686928 (E_RNA) where: Base-Base interactions energy: -289.127 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.728 local terms energy: -103.832540 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -526.112274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984651 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.964 local terms energy: -142.191224 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.872 (S_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: 22 Temperature: 0.950000 Total energy: -513.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274075 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -135.447 Base-Backbone interact. energy: -1.066 local terms energy: -140.713917 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -38.516 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -509.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.450963 (E_RNA) where: Base-Base interactions energy: -369.696 where: short stacking energy: -145.647 Base-Backbone interact. energy: 0.267 local terms energy: -141.021668 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -39.060 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -473.218403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.218403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.352592 (E_RNA) where: Base-Base interactions energy: -352.448 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.398 local terms energy: -123.302403 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -488.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070217 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -128.730 Base-Backbone interact. energy: -1.033 local terms energy: -147.693023 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 6.920 (S_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: 22 Temperature: 1.150000 Total energy: -481.267676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.267676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.062009 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.313 local terms energy: -126.735303 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 4.794 (S_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: 22 Temperature: 1.200000 Total energy: -419.360232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.360232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.385224 (E_RNA) where: Base-Base interactions energy: -300.874 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.240 local terms energy: -123.270839 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -434.177628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.177628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732917 (E_RNA) where: Base-Base interactions energy: -322.974 where: short stacking energy: -120.198 Base-Backbone interact. energy: -1.788 local terms energy: -115.971147 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -401.379115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.379115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.264550 (E_RNA) where: Base-Base interactions energy: -289.948 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.489 local terms energy: -117.827099 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -401.423660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.423660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.711175 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.368 local terms energy: -112.508611 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -523.262145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758484 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.729 local terms energy: -145.672010 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -526.140686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.923148 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.508 local terms energy: -135.459098 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.331 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -499.580994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006184 (E_RNA) where: Base-Base interactions energy: -358.948 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.794 local terms energy: -143.264235 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -487.712177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.712177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.828247 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.845 local terms energy: -140.974726 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -466.065687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334423 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -119.434 Base-Backbone interact. energy: 0.368 local terms energy: -126.463106 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -34.103 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -471.732879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.732879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.395124 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -139.473 Base-Backbone interact. energy: 0.406 local terms energy: -120.417248 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 4.662 (S_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: -403.627538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.627538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921745 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -103.543 Base-Backbone interact. energy: -1.295 local terms energy: -121.743276 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.030634 (E_RNA) where: Base-Base interactions energy: -314.870 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.514 local terms energy: -115.591110 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -424.638118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.638118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.830324 (E_RNA) where: Base-Base interactions energy: -314.168 where: short stacking energy: -116.654 Base-Backbone interact. energy: -1.378 local terms energy: -115.284657 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -378.343535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.343535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.634132 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -111.402 Base-Backbone interact. energy: 3.973 local terms energy: -107.802403 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 10.291 (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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -536.785604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817443 (E_RNA) where: Base-Base interactions energy: -380.222 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.415 local terms energy: -157.180106 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -42.859 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -532.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527948 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -151.462 Base-Backbone interact. energy: 0.193 local terms energy: -144.112960 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.062 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -509.882651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.882651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437886 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.983 local terms energy: -142.848673 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -473.970304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.970304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596660 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -137.822 Base-Backbone interact. energy: 0.377 local terms energy: -130.399162 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -474.644269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253821 (E_RNA) where: Base-Base interactions energy: -337.969 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.292 local terms energy: -140.993061 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 4.610 (S_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: 24 Temperature: 1.150000 Total energy: -455.795161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326301 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.058 local terms energy: -137.116731 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -415.032398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.832194 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -111.480 Base-Backbone interact. energy: 0.213 local terms energy: -112.074576 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -382.639860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.639860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816471 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -100.864 Base-Backbone interact. energy: 1.927 local terms energy: -128.076147 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 9.177 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -428.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.015412 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -113.062 Base-Backbone interact. energy: -1.529 local terms energy: -118.754363 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 4.487 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -366.398963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071285 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.087 local terms energy: -113.670011 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 12.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -533.779306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568856 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -150.737 Base-Backbone interact. energy: -1.468 local terms energy: -147.618040 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -526.198729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996083 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.774 local terms energy: -149.735422 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.142 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -514.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370836 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.400 local terms energy: -136.890298 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -36.953 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -481.667056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.667056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.915176 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -144.005 Base-Backbone interact. energy: -1.916 local terms energy: -140.064448 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 7.248 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -489.313724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.313724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739974 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.617 local terms energy: -135.269208 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 2.426 (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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -466.032249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596581 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -123.499 Base-Backbone interact. energy: 3.229 local terms energy: -132.308595 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -432.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.205942 (E_RNA) where: Base-Base interactions energy: -322.845 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.192 local terms energy: -114.553585 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -461.557152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.437287 (E_RNA) where: Base-Base interactions energy: -335.211 where: short stacking energy: -134.844 Base-Backbone interact. energy: -1.043 local terms energy: -127.182823 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -363.239398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622509 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.150 local terms energy: -107.452376 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -369.884144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446225 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -107.656 Base-Backbone interact. energy: -2.976 local terms energy: -121.660521 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 10.562 (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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -533.241920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949960 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.244 local terms energy: -155.407055 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -524.169678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.169678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718771 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -147.006 Base-Backbone interact. energy: -1.303 local terms energy: -145.553100 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -526.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.014358 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.492 local terms energy: -142.574255 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -476.566435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.566435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.819484 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.185 local terms energy: -134.259713 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -472.658759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.658759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.765525 (E_RNA) where: Base-Base interactions energy: -338.758 where: short stacking energy: -129.239 Base-Backbone interact. energy: -0.994 local terms energy: -138.013020 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 5.107 (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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -445.329150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.168175 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -123.185 Base-Backbone interact. energy: -1.661 local terms energy: -121.523077 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 3.839 (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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -495.535445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924295 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.685 local terms energy: -125.412218 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -434.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.349360 (E_RNA) where: Base-Base interactions energy: -316.509 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.191 local terms energy: -122.649901 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 4.988 (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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -370.334537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.334537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.551706 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -104.634 Base-Backbone interact. energy: 0.326 local terms energy: -110.858108 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -400.884250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.884250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.401591 (E_RNA) where: Base-Base interactions energy: -281.031 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.089 local terms energy: -128.771885 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -535.860475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059518 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.487 local terms energy: -145.047642 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -42.643 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -516.340109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144928 (E_RNA) where: Base-Base interactions energy: -361.699 where: short stacking energy: -142.632 Base-Backbone interact. energy: 0.458 local terms energy: -157.904044 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 2.805 (S_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: 27 Temperature: 1.000000 Total energy: -495.577131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.577131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683098 (E_RNA) where: Base-Base interactions energy: -354.562 where: short stacking energy: -129.765 Base-Backbone interact. energy: -1.056 local terms energy: -141.065158 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -35.505 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -503.253787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665869 (E_RNA) where: Base-Base interactions energy: -363.845 where: short stacking energy: -146.084 Base-Backbone interact. energy: 0.565 local terms energy: -149.385805 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -465.215380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295265 (E_RNA) where: Base-Base interactions energy: -342.729 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.275 local terms energy: -127.291336 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -499.085429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460959 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -129.938 Base-Backbone interact. energy: -0.797 local terms energy: -135.268722 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -42.848 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: 27 Temperature: 1.200000 Total energy: -435.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.298255 (E_RNA) where: Base-Base interactions energy: -318.921 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.943 local terms energy: -120.434585 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 4.854 (S_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: 27 Temperature: 1.250000 Total energy: -398.931852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.091832 (E_RNA) where: Base-Base interactions energy: -299.066 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.201 local terms energy: -107.824073 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 8.160 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -382.057071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.278945 (E_RNA) where: Base-Base interactions energy: -278.947 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.643 local terms energy: -110.689734 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -394.189168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.770231 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -102.309 Base-Backbone interact. energy: -0.425 local terms energy: -119.421244 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -545.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290286 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.700 local terms energy: -142.147717 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -519.783556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.783556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.008671 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.742 local terms energy: -147.694533 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.716 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: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -506.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853040 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -146.517 Base-Backbone interact. energy: -1.592 local terms energy: -138.144573 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -507.771164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454072 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.264 local terms energy: -141.610469 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -36.553 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -513.500653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.802453 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.742 local terms energy: -135.821610 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -450.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.693671 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.273 local terms energy: -120.110390 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 1.952 (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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -447.252234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.252234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.319540 (E_RNA) where: Base-Base interactions energy: -332.871 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.241 local terms energy: -118.207465 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -433.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926418 (E_RNA) where: Base-Base interactions energy: -304.402 where: short stacking energy: -108.620 Base-Backbone interact. energy: 0.357 local terms energy: -131.881668 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -440.826645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.826645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.191192 (E_RNA) where: Base-Base interactions energy: -329.082 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.046 local terms energy: -112.581855 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -365.856032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.856032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.853201 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -99.492 Base-Backbone interact. energy: -1.211 local terms energy: -105.163135 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -555.021302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212202 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.263 local terms energy: -158.566481 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -46.424 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -510.852631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619549 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -140.234 Base-Backbone interact. energy: -1.658 local terms energy: -154.168323 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 5.767 (S_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: 29 Temperature: 1.000000 Total energy: -521.414073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187973 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.459 local terms energy: -142.757447 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 3.774 (S_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: 29 Temperature: 1.050000 Total energy: -507.453071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801325 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -145.193 Base-Backbone interact. energy: -2.042 local terms energy: -134.096913 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -496.263903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520497 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.856 local terms energy: -138.069126 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -34.426 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -458.315350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.058471 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.599 local terms energy: -114.988735 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.764 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -436.653739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205933 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.287 local terms energy: -106.412476 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -29.076 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -463.974124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910507 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.239 local terms energy: -109.885905 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -36.905 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: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -453.372355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.372355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701929 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.135 local terms energy: -128.589358 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -345.025684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.025684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.198185 (E_RNA) where: Base-Base interactions energy: -244.009 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.845 local terms energy: -108.344054 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 8.173 (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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -556.510532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890324 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.358 local terms energy: -148.946184 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.436 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -514.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.660461 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.959 local terms energy: -147.850256 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -535.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185609 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.396 local terms energy: -148.476903 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -44.603 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -499.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286626 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -140.244 Base-Backbone interact. energy: -2.650 local terms energy: -138.982974 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -36.371 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -498.745030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.745030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.983862 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.155 local terms energy: -132.322959 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.965 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -480.839619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006288 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -122.779 Base-Backbone interact. energy: 2.290 local terms energy: -133.217017 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -34.184 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -481.344711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.721551 (E_RNA) where: Base-Base interactions energy: -355.129 where: short stacking energy: -134.259 Base-Backbone interact. energy: -1.508 local terms energy: -125.084068 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -37.025 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -416.118080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.118080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105990 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.034 local terms energy: -126.465340 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -442.740921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.740921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.001116 (E_RNA) where: Base-Base interactions energy: -336.009 where: short stacking energy: -123.538 Base-Backbone interact. energy: 0.279 local terms energy: -109.271117 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -31.996 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -344.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.842515 (E_RNA) where: Base-Base interactions energy: -251.266 where: short stacking energy: -96.559 Base-Backbone interact. energy: 1.399 local terms energy: -104.975603 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -554.236375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429746 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.471 local terms energy: -152.147025 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -44.852 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -545.835247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102371 (E_RNA) where: Base-Base interactions energy: -397.655 where: short stacking energy: -160.740 Base-Backbone interact. energy: -1.279 local terms energy: -147.168609 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -45.017 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: 31 Temperature: 1.000000 Total energy: -499.517868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.517868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953228 (E_RNA) where: Base-Base interactions energy: -360.338 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.069 local terms energy: -140.546366 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -516.948839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343645 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -146.219 Base-Backbone interact. energy: 1.948 local terms energy: -138.089021 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.390 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -494.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.232690 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.383 local terms energy: -141.251674 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.102 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -508.727304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.727304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188889 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.252 local terms energy: -129.726116 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -42.793 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -471.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916874 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -127.959 Base-Backbone interact. energy: 4.869 local terms energy: -128.979222 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -462.644173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020630 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -130.999 Base-Backbone interact. energy: 1.957 local terms energy: -129.457365 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -436.827864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.827864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.262857 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.253 local terms energy: -116.515900 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -381.586660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.830979 (E_RNA) where: Base-Base interactions energy: -279.062 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.489 local terms energy: -110.279944 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -22.545 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -553.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025005 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.413 local terms energy: -150.739663 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -45.239 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -561.630227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724800 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.246 local terms energy: -156.168786 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -542.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218581 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.878 local terms energy: -142.171184 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -484.266158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445410 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.816 local terms energy: -143.344423 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -523.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846059 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.005 local terms energy: -133.540129 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -479.312432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494050 (E_RNA) where: Base-Base interactions energy: -347.000 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.211 local terms energy: -134.283924 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -462.213510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.213510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817805 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.043 local terms energy: -127.517585 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -35.263 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -474.157728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.053421 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.513 local terms energy: -121.210047 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -33.581 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -432.342981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.925805 (E_RNA) where: Base-Base interactions energy: -319.748 where: short stacking energy: -112.703 Base-Backbone interact. energy: 1.900 local terms energy: -118.664725 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -350.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.303161 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -98.534 Base-Backbone interact. energy: 6.008 local terms energy: -104.090917 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -556.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729133 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.082 local terms energy: -160.294286 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -554.901492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202561 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.233 local terms energy: -149.983366 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -43.322 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: 33 Temperature: 1.000000 Total energy: -530.190509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417889 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.098 local terms energy: -141.623959 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -528.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152236 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.296 local terms energy: -144.501032 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.364 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -476.878745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.644402 (E_RNA) where: Base-Base interactions energy: -347.306 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.251 local terms energy: -132.088307 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -36.625 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -489.388073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.388073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.968955 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.203 local terms energy: -126.224705 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -29.857 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -467.503373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.503373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211092 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -133.074 Base-Backbone interact. energy: 4.677 local terms energy: -120.320088 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 1.708 (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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -452.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421546 (E_RNA) where: Base-Base interactions energy: -331.595 where: short stacking energy: -125.903 Base-Backbone interact. energy: -1.884 local terms energy: -122.941841 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -461.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391507 (E_RNA) where: Base-Base interactions energy: -333.053 where: short stacking energy: -118.942 Base-Backbone interact. energy: 1.556 local terms energy: -130.894642 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -34.316 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: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -343.116562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.317300 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.673 local terms energy: -95.250421 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -561.432839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759405 (E_RNA) where: Base-Base interactions energy: -400.032 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.945 local terms energy: -160.782489 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -43.356 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -540.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836353 (E_RNA) where: Base-Base interactions energy: -387.022 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.807 local terms energy: -153.007205 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.182 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -561.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553560 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.584 local terms energy: -153.487782 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -529.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647242 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.776 local terms energy: -137.489518 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -42.877 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -493.000303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.110811 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -135.786 Base-Backbone interact. energy: -1.013 local terms energy: -134.918443 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -496.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.013151 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.344 local terms energy: -115.952174 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -480.443032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.443032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994600 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -122.181 Base-Backbone interact. energy: 0.470 local terms energy: -127.425132 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -446.190894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.190894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179069 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -117.303 Base-Backbone interact. energy: 0.353 local terms energy: -116.223352 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -465.674019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.674019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047216 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -129.044 Base-Backbone interact. energy: 2.028 local terms energy: -130.204290 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.908 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -350.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.184246 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -86.489 Base-Backbone interact. energy: 0.558 local terms energy: -103.492367 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -564.175674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766523 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.294 local terms energy: -152.971995 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.274 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: 35 Temperature: 0.950000 Total energy: -548.724849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217588 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.045 local terms energy: -145.366853 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -45.988 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -532.133136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461691 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.214 local terms energy: -145.057539 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -514.820631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981852 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.458 local terms energy: -141.658215 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -484.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982477 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -135.388 Base-Backbone interact. energy: 4.904 local terms energy: -134.573413 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.197 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -495.894363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546510 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -133.329 Base-Backbone interact. energy: -1.456 local terms energy: -132.509676 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -36.771 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -478.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361317 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.650 local terms energy: -119.074361 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 1.500 (S_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: 35 Temperature: 1.250000 Total energy: -466.621436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.621436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.310903 (E_RNA) where: Base-Base interactions energy: -341.937 where: short stacking energy: -134.948 Base-Backbone interact. energy: 1.309 local terms energy: -127.683056 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 1.689 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -444.617118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.617118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671243 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -123.518 Base-Backbone interact. energy: 2.911 local terms energy: -116.409692 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -377.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814942 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -110.563 Base-Backbone interact. energy: 0.901 local terms energy: -122.607698 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -563.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961752 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.450 local terms energy: -160.579987 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -564.293687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333850 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -166.976 Base-Backbone interact. energy: 0.689 local terms energy: -150.550180 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.622 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -536.915737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067101 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -145.295 Base-Backbone interact. energy: 0.183 local terms energy: -147.281490 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -39.120 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -543.609917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027246 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.545 local terms energy: -155.763223 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.677 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -512.129980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.129980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659599 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.647 local terms energy: -141.302518 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -40.712 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -487.068401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009042 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.615 local terms energy: -129.856970 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -37.570 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -472.794183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.794183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.033898 (E_RNA) where: Base-Base interactions energy: -348.662 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.495 local terms energy: -124.876487 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.240 (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: 36 Temperature: 1.250000 Total energy: -456.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.669983 (E_RNA) where: Base-Base interactions energy: -334.086 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.083 local terms energy: -124.501061 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -428.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359659 (E_RNA) where: Base-Base interactions energy: -321.121 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.294 local terms energy: -111.944324 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -343.130322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.196413 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.268 local terms energy: -107.150084 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -564.529716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668823 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.433 local terms energy: -157.839669 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -47.042 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -549.104537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320834 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.436 local terms energy: -146.398612 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -542.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855611 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.123 local terms energy: -150.311490 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -531.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.118655 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -154.821 Base-Backbone interact. energy: 0.414 local terms energy: -141.638793 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -48.919 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -530.598750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913850 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.376 local terms energy: -144.579369 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -44.032 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -484.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054296 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.920 local terms energy: -135.899683 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -460.466651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.466651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.745634 (E_RNA) where: Base-Base interactions energy: -344.828 where: short stacking energy: -129.980 Base-Backbone interact. energy: -1.115 local terms energy: -117.803127 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -460.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929102 (E_RNA) where: Base-Base interactions energy: -334.002 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.485 local terms energy: -127.441735 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. 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: -457.755060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.755060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.810304 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -134.509 Base-Backbone interact. energy: 0.464 local terms energy: -115.626418 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -326.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237830 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -93.182 Base-Backbone interact. energy: -1.064 local terms energy: -111.926550 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -565.599188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772458 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.086 local terms energy: -158.105523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -45.089 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -564.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818941 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -165.978 Base-Backbone interact. energy: -1.025 local terms energy: -152.525622 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -44.119 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -549.436320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466113 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.018 local terms energy: -143.705871 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -543.255047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493515 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.003 local terms energy: -145.669493 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -534.057391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.560588 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.135 local terms energy: -151.668366 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -43.800 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -489.335788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.821537 (E_RNA) where: Base-Base interactions energy: -345.023 where: short stacking energy: -121.256 Base-Backbone interact. energy: -2.736 local terms energy: -144.062554 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -462.748443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.748443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.908774 (E_RNA) where: Base-Base interactions energy: -343.832 where: short stacking energy: -128.927 Base-Backbone interact. energy: 2.214 local terms energy: -124.290962 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 3.160 (S_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: 38 Temperature: 1.250000 Total energy: -473.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579681 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -121.196 Base-Backbone interact. energy: 0.513 local terms energy: -127.093628 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -467.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303750 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -130.075 Base-Backbone interact. energy: 4.921 local terms energy: -113.345323 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -326.447370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023320 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -99.468 Base-Backbone interact. energy: 0.289 local terms energy: -104.714496 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 14.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -561.672206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910857 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.182 local terms energy: -156.698361 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -560.080888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174080 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.003 local terms energy: -152.156651 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -552.839001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986186 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -154.649 Base-Backbone interact. energy: -1.325 local terms energy: -157.117760 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.903 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -537.753384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.753384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978108 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.020 local terms energy: -139.224288 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801062 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.014 local terms energy: -141.103559 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -495.144037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.144037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120858 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -133.716 Base-Backbone interact. energy: -2.118 local terms energy: -133.190506 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -481.463552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.865873 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -132.274 Base-Backbone interact. energy: -0.350 local terms energy: -141.525696 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 5.402 (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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -461.523190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.523190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.196468 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -122.823 Base-Backbone interact. energy: 0.759 local terms energy: -134.106066 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -429.840015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.840015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.844500 (E_RNA) where: Base-Base interactions energy: -313.911 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.918 local terms energy: -116.015290 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -342.825369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.825369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.277653 (E_RNA) where: Base-Base interactions energy: -257.919 where: short stacking energy: -102.614 Base-Backbone interact. energy: 0.046 local terms energy: -105.405169 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 20.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -568.057119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317626 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.192 local terms energy: -152.743436 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.623 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -553.893987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084365 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.019 local terms energy: -150.426043 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.999575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325113 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.753 local terms energy: -147.750533 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.438 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: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -535.140401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.140401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604120 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.455 local terms energy: -142.739950 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.685 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -533.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.371191 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.025 local terms energy: -150.275574 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -495.732226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836810 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.211 local terms energy: -135.075466 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -34.651 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -489.094233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634986 (E_RNA) where: Base-Base interactions energy: -363.366 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.319 local terms energy: -131.146178 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -450.758645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.682826 (E_RNA) where: Base-Base interactions energy: -333.533 where: short stacking energy: -121.769 Base-Backbone interact. energy: -1.191 local terms energy: -117.958981 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 1.924 (S_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: 40 Temperature: 1.300000 Total energy: -435.197848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.365328 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -116.237 Base-Backbone interact. energy: 0.238 local terms energy: -111.771432 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -364.409051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.409051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084164 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.258 local terms energy: -105.371708 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -566.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515999 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.004 local terms energy: -158.284568 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -560.645285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.645285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728491 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.033 local terms energy: -149.384579 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -553.830714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865128 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.647 local terms energy: -160.362409 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -527.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726795 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.103 local terms energy: -142.160053 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.598 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -528.097318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.160308 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.741 local terms energy: -148.618180 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -483.425662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.477556 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -129.920 Base-Backbone interact. energy: 0.021 local terms energy: -126.136962 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -33.593 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -478.381192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.381192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572373 (E_RNA) where: Base-Base interactions energy: -349.893 where: short stacking energy: -121.295 Base-Backbone interact. energy: -2.426 local terms energy: -128.252888 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -459.791512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.667829 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -122.879 Base-Backbone interact. energy: -2.022 local terms energy: -117.644754 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -38.284 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -430.664933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.664933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.461610 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -114.606 Base-Backbone interact. energy: 0.598 local terms energy: -123.335140 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 6.797 (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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -352.032273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.032273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.580541 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -101.439 Base-Backbone interact. energy: 0.615 local terms energy: -106.289330 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -568.592000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785219 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -160.889094 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -571.710311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987785 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.325 local terms energy: -156.577048 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -552.454868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693802 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.023 local terms energy: -160.823589 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -536.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448677 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -148.995 Base-Backbone interact. energy: 0.950 local terms energy: -157.583054 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -512.969089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193400 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -136.731 Base-Backbone interact. energy: 0.628 local terms energy: -140.495524 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -485.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.184316 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -128.420 Base-Backbone interact. energy: 0.256 local terms energy: -142.013425 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -485.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.332197 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -128.373 Base-Backbone interact. energy: 0.237 local terms energy: -133.500106 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.734 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -459.266823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.584902 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -126.357 Base-Backbone interact. energy: 1.194 local terms energy: -133.586509 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.087 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -427.654439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.672237 (E_RNA) where: Base-Base interactions energy: -322.079 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.272 local terms energy: -108.321486 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -335.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.679640 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.194 local terms energy: -96.957122 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 10.285 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -565.996536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105103 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.696725 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -572.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722733 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.003 local terms energy: -164.715936 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -548.160796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291451 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.209 local terms energy: -155.577162 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -539.995204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407201 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.042 local terms energy: -156.726928 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -518.168535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740360 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.031 local terms energy: -139.605498 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -499.555471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.555471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289213 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -141.709 Base-Backbone interact. energy: 0.080 local terms energy: -138.811225 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.968 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -473.124683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.124683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.849071 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.450 local terms energy: -112.935723 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -448.773024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.773024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893359 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -127.706 Base-Backbone interact. energy: 0.498 local terms energy: -119.972775 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -36.645 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -434.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642388 (E_RNA) where: Base-Base interactions energy: -318.951 where: short stacking energy: -116.228 Base-Backbone interact. energy: -1.140 local terms energy: -119.550901 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 5.093 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -326.738579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391111 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -90.873 Base-Backbone interact. energy: 2.424 local terms energy: -101.030013 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 15.653 (S_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: 44 Temperature: 0.900000 Total energy: -578.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315980 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.076 local terms energy: -159.207518 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -566.022291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437860 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.042 local terms energy: -161.314229 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.424 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -569.901485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915741 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.003 local terms energy: -157.067467 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -539.799359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.799359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.945131 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.997 local terms energy: -152.471903 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.232 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -528.577725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972455 (E_RNA) where: Base-Base interactions energy: -387.754 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.626 local terms energy: -140.592067 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.713 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -512.910904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.910904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508113 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.057 local terms energy: -147.433584 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -39.844 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -488.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422703 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -141.095 Base-Backbone interact. energy: 0.678 local terms energy: -127.493902 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -457.316993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750716 (E_RNA) where: Base-Base interactions energy: -344.706 where: short stacking energy: -122.603 Base-Backbone interact. energy: 1.661 local terms energy: -115.706095 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 1.434 (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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -446.757597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.598474 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.929 local terms energy: -119.771684 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -352.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.629838 (E_RNA) where: Base-Base interactions energy: -257.729 where: short stacking energy: -102.299 Base-Backbone interact. energy: 1.157 local terms energy: -119.058096 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 23.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -580.528071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993139 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.009 local terms energy: -161.909362 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -562.599041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659014 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.002 local terms energy: -155.765321 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -561.561140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929655 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.004 local terms energy: -152.916144 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -51.236 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: 45 Temperature: 1.050000 Total energy: -522.730659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448500 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.498 local terms energy: -154.463759 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -512.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.453314 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.628 local terms energy: -149.632043 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -480.535714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.535714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206869 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -136.432 Base-Backbone interact. energy: -1.339 local terms energy: -132.070010 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 5.671 (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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -509.426318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.653607 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -139.781 Base-Backbone interact. energy: 2.620 local terms energy: -126.060118 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -37.065 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -469.432578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.115933 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -129.344 Base-Backbone interact. energy: 0.101 local terms energy: -122.736348 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -32.473 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -430.617918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.617918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.247148 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.622 local terms energy: -106.771729 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -343.213031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.213031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236255 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -91.086 Base-Backbone interact. energy: 2.030 local terms energy: -107.099345 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 15.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -578.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267224 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.078 local terms energy: -163.268235 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -572.165304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310767 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.001 local terms energy: -148.635936 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.198 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -563.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917410 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -148.994306 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -539.437486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691400 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.629 local terms energy: -145.100401 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.725 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.920043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.920043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736588 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -141.354 Base-Backbone interact. energy: 0.458 local terms energy: -141.719294 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -39.166 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -482.630614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.630614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.250643 (E_RNA) where: Base-Base interactions energy: -351.121 where: short stacking energy: -133.907 Base-Backbone interact. energy: -1.575 local terms energy: -133.554316 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.620 (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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -472.259654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828399 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -133.379 Base-Backbone interact. energy: 0.041 local terms energy: -113.117732 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -32.911 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -471.957645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.835687 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -128.740 Base-Backbone interact. energy: -1.936 local terms energy: -136.941597 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -461.867797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.248388 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -116.243 Base-Backbone interact. energy: 2.255 local terms energy: -120.718986 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -33.274 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -352.986643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.574955 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -91.772 Base-Backbone interact. energy: 0.847 local terms energy: -103.619909 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -587.062015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310627 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.012 local terms energy: -169.883682 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -565.006091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127538 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.002 local terms energy: -156.236977 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.832 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -562.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874768 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.000 local terms energy: -165.589172 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -531.647752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047791 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.213 local terms energy: -153.068208 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.954138 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.632 local terms energy: -144.553368 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -38.404 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -497.095230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.095230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194277 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -135.363 Base-Backbone interact. energy: -1.915 local terms energy: -123.649907 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.765 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -489.744394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.744394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.865493 (E_RNA) where: Base-Base interactions energy: -357.389 where: short stacking energy: -126.859 Base-Backbone interact. energy: -1.232 local terms energy: -132.244655 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.589 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -493.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.447125 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -130.139 Base-Backbone interact. energy: 0.511 local terms energy: -132.555863 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -468.389328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.389328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538219 (E_RNA) where: Base-Base interactions energy: -337.602 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.323 local terms energy: -132.613233 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -35.911 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -345.746242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.746242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.432276 (E_RNA) where: Base-Base interactions energy: -246.234 where: short stacking energy: -94.206 Base-Backbone interact. energy: -0.343 local terms energy: -109.855503 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -574.481897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662075 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -154.863772 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -572.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668120 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.042 local terms energy: -162.349162 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -562.842139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160662 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.245 local terms energy: -159.340231 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.159 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -527.438213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173478 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.597 local terms energy: -148.807649 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -530.064509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363675 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -152.306 Base-Backbone interact. energy: -1.171 local terms energy: -140.360878 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -490.343423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.343423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122395 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -138.888 Base-Backbone interact. energy: 0.612 local terms energy: -134.978448 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -38.480 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -482.920847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.642684 (E_RNA) where: Base-Base interactions energy: -341.189 where: short stacking energy: -131.093 Base-Backbone interact. energy: -1.533 local terms energy: -143.921147 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -481.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.321974 (E_RNA) where: Base-Base interactions energy: -354.034 where: short stacking energy: -135.094 Base-Backbone interact. energy: 8.878 local terms energy: -137.166200 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.906 (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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -454.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.972718 (E_RNA) where: Base-Base interactions energy: -336.727 where: short stacking energy: -120.458 Base-Backbone interact. energy: 1.417 local terms energy: -122.661963 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -362.265378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.265378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.956005 (E_RNA) where: Base-Base interactions energy: -252.507 where: short stacking energy: -90.946 Base-Backbone interact. energy: 2.879 local terms energy: -120.327722 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.978688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107017 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.086 local terms energy: -178.474111 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -582.437140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491950 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.007 local terms energy: -162.292391 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.006 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: 49 Temperature: 1.000000 Total energy: -568.403848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798162 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.024 local terms energy: -163.322438 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.056 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -534.027439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665435 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.936 local terms energy: -146.396111 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -44.771 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -508.206526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977037 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.115 local terms energy: -142.378459 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -41.489 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -495.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716214 (E_RNA) where: Base-Base interactions energy: -362.632 where: short stacking energy: -135.137 Base-Backbone interact. energy: 0.102 local terms energy: -136.348046 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -485.723456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.723456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479404 (E_RNA) where: Base-Base interactions energy: -356.931 where: short stacking energy: -131.342 Base-Backbone interact. energy: 0.439 local terms energy: -129.988213 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -36.587 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -498.864169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075383 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -137.516 Base-Backbone interact. energy: 1.771 local terms energy: -128.040040 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -460.451160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385402 (E_RNA) where: Base-Base interactions energy: -346.666 where: short stacking energy: -129.583 Base-Backbone interact. energy: 1.323 local terms energy: -116.042672 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -361.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071633 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.673 local terms energy: -107.361716 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -576.723652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085720 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.320283 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -575.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438910 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.004 local terms energy: -161.347471 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.392 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -571.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538118 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.008 local terms energy: -156.731331 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -528.350034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618294 (E_RNA) where: Base-Base interactions energy: -381.371 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.854 local terms energy: -146.393297 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -514.031315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.031315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475220 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -147.048 Base-Backbone interact. energy: 4.252 local terms energy: -141.247382 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -517.386932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519213 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.086 local terms energy: -135.758117 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -490.731554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714559 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.354 local terms energy: -125.541853 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.386 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -477.602629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841483 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.853 local terms energy: -132.587894 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -470.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.002234 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.097 local terms energy: -128.293810 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -344.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.090446 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -105.479 Base-Backbone interact. energy: -0.767 local terms energy: -102.217767 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -580.294753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497695 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.239 local terms energy: -166.965535 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.302 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: 51 Temperature: 0.950000 Total energy: -574.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219641 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.001 local terms energy: -163.271593 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -560.090323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621256 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.009 local terms energy: -150.788382 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -45.724 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -520.674718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954278 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -141.247 Base-Backbone interact. energy: -1.341 local terms energy: -146.381567 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -526.709803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.129057 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.847 local terms energy: -154.541355 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -42.976 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -520.561660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061506 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.147 local terms energy: -151.415890 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -42.908 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -483.241009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.241009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786140 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -134.434 Base-Backbone interact. energy: 4.673 local terms energy: -136.420861 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -35.126 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -481.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.673069 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -131.688 Base-Backbone interact. energy: 1.501 local terms energy: -129.420090 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 2.958 (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: 51 Temperature: 1.300000 Total energy: -458.430813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780717 (E_RNA) where: Base-Base interactions energy: -332.274 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.913 local terms energy: -126.594032 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -31.807 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -332.677912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922770 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.336 local terms energy: -92.641778 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -577.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157019 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.414 local terms energy: -162.647170 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.926064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848175 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.128 local terms energy: -157.815575 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.922 (S_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: 52 Temperature: 1.000000 Total energy: -526.778118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.778118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532821 (E_RNA) where: Base-Base interactions energy: -381.920 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.701 local terms energy: -144.912099 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -557.639453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848092 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.243 local terms energy: -152.773388 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.477 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -519.498444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965331 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.524 local terms energy: -140.350058 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -41.197 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -521.231999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.231999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356973 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.005 local terms energy: -138.676130 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -482.110513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921713 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -122.281 Base-Backbone interact. energy: 2.481 local terms energy: -130.314173 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. 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: -485.057798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.057798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.617959 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -132.194 Base-Backbone interact. energy: -1.023 local terms energy: -126.238731 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -459.717996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.717996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.864818 (E_RNA) where: Base-Base interactions energy: -338.550 where: short stacking energy: -131.358 Base-Backbone interact. energy: 0.331 local terms energy: -125.645678 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -332.784974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.784974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515183 (E_RNA) where: Base-Base interactions energy: -245.837 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.798 local terms energy: -92.880626 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -594.518735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749865 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.628 local terms energy: -165.387468 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -571.136223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252004 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.004 local terms energy: -155.297923 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.982 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: 53 Temperature: 1.000000 Total energy: -523.932053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.932053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.356612 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.265 local terms energy: -138.725686 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -540.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350891 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -147.836 Base-Backbone interact. energy: -2.229 local terms energy: -150.240097 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -543.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766568 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.157 local terms energy: -159.911042 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.439 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: 53 Temperature: 1.150000 Total energy: -527.891433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283507 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.800 local terms energy: -141.549243 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -482.906528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928496 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.157 local terms energy: -134.983680 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -34.834 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -459.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.259569 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.303 local terms energy: -123.511115 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 2.870 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -459.342651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.342651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496743 (E_RNA) where: Base-Base interactions energy: -340.996 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.672 local terms energy: -121.828425 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -34.509 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -352.528867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.528867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826092 (E_RNA) where: Base-Base interactions energy: -257.029 where: short stacking energy: -105.838 Base-Backbone interact. energy: -0.828 local terms energy: -108.969466 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 14.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -585.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198920 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.057 local terms energy: -169.919038 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.956 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: 54 Temperature: 0.950000 Total energy: -576.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352520 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.012 local terms energy: -171.437321 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -542.411051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494252 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -156.793 Base-Backbone interact. energy: -1.104 local terms energy: -150.464660 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -42.976 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -524.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593997 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -140.515 Base-Backbone interact. energy: 4.403 local terms energy: -146.883966 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -544.615389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967632 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.053 local terms energy: -148.380946 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -549.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599553 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.049 local terms energy: -152.679204 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.990 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -467.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.896503 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -132.829 Base-Backbone interact. energy: 2.144 local terms energy: -121.474020 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -31.690 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -484.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187802 (E_RNA) where: Base-Base interactions energy: -357.322 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.242 local terms energy: -129.623772 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -462.804810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.967270 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -129.376 Base-Backbone interact. energy: 2.251 local terms energy: -116.344477 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -351.037192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.542310 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -98.953 Base-Backbone interact. energy: 0.344 local terms energy: -102.378948 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 9.505 (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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -572.718368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873329 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.003 local terms energy: -157.349872 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.636 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: 55 Temperature: 0.950000 Total energy: -575.902628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986533 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.042 local terms energy: -155.784126 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.954 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -549.112202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619243 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -155.729 Base-Backbone interact. energy: -1.528 local terms energy: -149.227966 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.210 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: 55 Temperature: 1.050000 Total energy: -539.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483210 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.002 local terms energy: -144.189473 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -522.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376317 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -149.126 Base-Backbone interact. energy: -1.358 local terms energy: -134.799799 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -38.175 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: 55 Temperature: 1.150000 Total energy: -542.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158017 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.008 local terms energy: -146.286116 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.490 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -465.330964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731741 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -118.860 Base-Backbone interact. energy: 2.067 local terms energy: -127.542745 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -485.875866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.875866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557578 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -118.257 Base-Backbone interact. energy: 0.078 local terms energy: -137.047184 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -35.058 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -471.556929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.556929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780901 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.494 local terms energy: -132.663356 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -347.693584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.693584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912814 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.339 local terms energy: -111.242884 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -576.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745033 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.003 local terms energy: -162.770176 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -571.213300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356207 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -164.911 Base-Backbone interact. energy: 0.391 local terms energy: -154.643256 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -548.701188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008753 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -150.042 Base-Backbone interact. energy: -1.754 local terms energy: -161.325167 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -42.048 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -543.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809085 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.009 local terms energy: -143.461742 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -549.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052346 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.042 local terms energy: -158.648863 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -514.216961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.216961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672793 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.983 local terms energy: -144.453307 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -488.463182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773082 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -134.405 Base-Backbone interact. energy: -1.148 local terms energy: -121.605773 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -36.185 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -445.199263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.221402 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -118.566 Base-Backbone interact. energy: 3.613 local terms energy: -128.737556 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.486 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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -376.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.476022 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -103.716 Base-Backbone interact. energy: 1.468 local terms energy: -113.346699 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 8.915 (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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -463.853404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.853404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.424781 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -131.514 Base-Backbone interact. energy: 1.739 local terms energy: -117.658914 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -582.298359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356863 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.059 local terms energy: -162.090259 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.846514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179681 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.414 local terms energy: -162.210291 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -555.201294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325354 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.713 local terms energy: -154.756628 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -562.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274174 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.004 local terms energy: -153.886936 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -534.276475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796706 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -135.144460 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -42.348 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -487.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.114105 (E_RNA) where: Base-Base interactions energy: -364.037 where: short stacking energy: -138.827 Base-Backbone interact. energy: 0.860 local terms energy: -126.937643 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -510.195051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.195051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488926 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -138.374 Base-Backbone interact. energy: -1.129 local terms energy: -147.038775 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -394.381817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.381817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.113135 (E_RNA) where: Base-Base interactions energy: -283.901 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.812 local terms energy: -117.399840 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -442.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.798707 (E_RNA) where: Base-Base interactions energy: -321.352 where: short stacking energy: -110.056 Base-Backbone interact. energy: 1.193 local terms energy: -124.640396 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -27.663 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -435.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.404053 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.041 local terms energy: -109.766577 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -582.963847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266857 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.003 local terms energy: -165.364047 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -576.675458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054565 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.027 local terms energy: -167.455017 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -570.986048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193604 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.000 local terms energy: -165.277527 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -532.292402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.292402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719527 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.532 local terms energy: -145.744351 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -517.707846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484214 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.524 local terms energy: -144.927810 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -35.620 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.970259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222402 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.059 local terms energy: -143.035302 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.138434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.615198 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.450 local terms energy: -139.417948 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -32.965 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -394.979864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.094195 (E_RNA) where: Base-Base interactions energy: -290.939 where: short stacking energy: -112.311 Base-Backbone interact. energy: -3.074 local terms energy: -106.081247 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -442.219669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.219669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.473072 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -120.276 Base-Backbone interact. energy: 3.403 local terms energy: -124.832211 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 5.253 (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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -440.301535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.301535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346496 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -127.771 Base-Backbone interact. energy: 1.419 local terms energy: -127.601786 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -578.570780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721739 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -162.133 Base-Backbone interact. energy: -1.226 local terms energy: -167.735135 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -573.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950416 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.000 local terms energy: -163.607973 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.491 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -561.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394329 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.298 local terms energy: -161.610845 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -514.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825003 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.477 local terms energy: -139.866292 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.689 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186871 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.835 local terms energy: -137.961503 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -520.800440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.946258 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.243 local terms energy: -134.681147 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -494.929357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.372101 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -142.465 Base-Backbone interact. energy: 1.060 local terms energy: -119.004173 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -32.802 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -435.345372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.345372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.384806 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -114.235 Base-Backbone interact. energy: 1.338 local terms energy: -109.864267 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -31.419 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -401.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.701694 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.416 local terms energy: -121.933829 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -455.814591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.814591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.661892 (E_RNA) where: Base-Base interactions energy: -335.929 where: short stacking energy: -117.882 Base-Backbone interact. energy: 0.750 local terms energy: -123.614108 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -577.354111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497375 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.157 local terms energy: -167.384534 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.070 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -577.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039801 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.150 local terms energy: -171.915646 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -52.208 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -572.204159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396605 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.013 local terms energy: -163.199075 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -517.171844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469691 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -143.203 Base-Backbone interact. energy: 2.502 local terms energy: -138.198174 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.200616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.314483 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.007 local terms energy: -145.510445 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.706606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316209 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.400 local terms energy: -158.528047 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -45.791 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -452.525787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.525787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820243 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.853 local terms energy: -118.389615 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -486.460755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.460755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360432 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.692 local terms energy: -129.144388 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -36.251 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -443.749966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.749966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.119632 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -128.548 Base-Backbone interact. energy: 0.109 local terms energy: -112.916763 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -442.096574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.898293 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.844 local terms energy: -103.759769 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -580.495377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725591 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.158468 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -570.841765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004431 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.013 local terms energy: -159.095793 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.193 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -557.030997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422745 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.284 local terms energy: -164.321325 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -539.146395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283187 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.010 local terms energy: -145.425007 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -506.269040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.193937 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.346 local terms energy: -128.807514 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -522.613065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040430 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.190 local terms energy: -135.930213 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -448.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.578997 (E_RNA) where: Base-Base interactions energy: -322.162 where: short stacking energy: -113.652 Base-Backbone interact. energy: 2.274 local terms energy: -129.690988 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.555 (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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -495.771425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601200 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -133.731 Base-Backbone interact. energy: 0.158 local terms energy: -134.046120 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -451.559948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.559948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.922636 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -124.066 Base-Backbone interact. energy: -1.358 local terms energy: -136.911549 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 4.363 (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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -436.117103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.117103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.062135 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -121.266 Base-Backbone interact. energy: 3.017 local terms energy: -116.124924 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. 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: -566.894444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165740 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.252 local terms energy: -161.518725 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.722677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.933345 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.003 local terms energy: -163.280266 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215715 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.018 local terms energy: -173.360010 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.338 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -552.869712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.869712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965095 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -158.209 Base-Backbone interact. energy: 0.064 local terms energy: -145.688237 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -524.336521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344423 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.296 local terms energy: -147.315658 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -512.776888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736449 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -142.637 Base-Backbone interact. energy: 2.889 local terms energy: -144.546382 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -36.687 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -499.125587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.318468 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -131.234 Base-Backbone interact. energy: 1.440 local terms energy: -129.507233 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -455.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.231016 (E_RNA) where: Base-Base interactions energy: -342.380 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.229 local terms energy: -115.621967 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -446.935620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.935620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.001205 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.244 local terms energy: -127.804618 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -384.022276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.766543 (E_RNA) where: Base-Base interactions energy: -295.180 where: short stacking energy: -103.978 Base-Backbone interact. energy: 0.373 local terms energy: -95.959474 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -575.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636427 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.010 local terms energy: -162.297980 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.136 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -573.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764350 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.006 local terms energy: -167.188812 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -567.107093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348671 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.928611 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -541.130713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260511 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.655 local terms energy: -148.845330 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -532.625987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.730660 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.678 local terms energy: -140.301431 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -495.772587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642911 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -132.400 Base-Backbone interact. energy: 1.422 local terms energy: -137.002234 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 3.870 (S_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: 63 Temperature: 1.200000 Total energy: -488.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.615765 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.389 local terms energy: -135.672298 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -445.361124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.361124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.638959 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -121.572 Base-Backbone interact. energy: 3.477 local terms energy: -119.973256 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -460.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507248 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.437 local terms energy: -113.676605 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -421.129301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.476529 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -104.932 Base-Backbone interact. energy: 1.560 local terms energy: -124.262273 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 6.347 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -579.667800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891823 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.686477 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -577.461181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496863 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.044 local terms energy: -159.766198 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -564.024574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055382 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.001 local terms energy: -150.288147 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -529.500542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669540 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.338 local terms energy: -138.267710 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.489711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.489711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838807 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.003 local terms energy: -147.523605 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.031 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -513.435059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.435059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622770 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.521 local terms energy: -126.993074 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -490.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.051543 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -133.750 Base-Backbone interact. energy: 1.071 local terms energy: -135.951984 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 2.133 (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: 64 Temperature: 1.250000 Total energy: -469.160851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.973258 (E_RNA) where: Base-Base interactions energy: -351.212 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.174 local terms energy: -119.587446 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -32.519 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -432.819013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.819013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.456495 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.334 local terms energy: -106.416695 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -451.087785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.087785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.041467 (E_RNA) where: Base-Base interactions energy: -324.254 where: short stacking energy: -117.165 Base-Backbone interact. energy: 0.418 local terms energy: -129.205415 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -583.061408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194646 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.002 local terms energy: -166.468078 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -571.522329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690722 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -155.376583 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -556.913370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101312 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.114 local terms energy: -155.943605 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -556.708875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028131 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.239 local terms energy: -152.496170 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.156 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -526.924237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027434 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.251 local terms energy: -135.169255 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -508.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.416037 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -140.554 Base-Backbone interact. energy: 5.778 local terms energy: -137.368339 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.298 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.632428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.632428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440475 (E_RNA) where: Base-Base interactions energy: -367.585 where: short stacking energy: -141.835 Base-Backbone interact. energy: 0.048 local terms energy: -130.872157 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -452.561288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.561288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030267 (E_RNA) where: Base-Base interactions energy: -326.371 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.272 local terms energy: -128.386766 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -431.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.558636 (E_RNA) where: Base-Base interactions energy: -317.158 where: short stacking energy: -117.370 Base-Backbone interact. energy: 0.566 local terms energy: -116.966636 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -456.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349084 (E_RNA) where: Base-Base interactions energy: -332.320 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.801 local terms energy: -124.228022 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -576.533317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727914 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.000 local terms energy: -163.150752 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -577.603558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816258 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.006 local terms energy: -159.535435 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -550.799584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.799584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977005 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.686 local terms energy: -151.892062 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -560.921816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185242 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.229 local terms energy: -147.198191 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -506.392309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838446 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -139.432 Base-Backbone interact. energy: 0.351 local terms energy: -126.672956 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.447 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -519.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857662 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.744 local terms energy: -139.958504 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -490.930341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.930341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.224425 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -136.363 Base-Backbone interact. energy: 2.183 local terms energy: -130.434166 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -496.529527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158667 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -141.010 Base-Backbone interact. energy: 1.849 local terms energy: -124.004324 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -473.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726879 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.131 local terms energy: -134.421118 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -439.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698892 (E_RNA) where: Base-Base interactions energy: -333.186 where: short stacking energy: -120.496 Base-Backbone interact. energy: 0.260 local terms energy: -109.773405 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -574.377003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781076 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.407 local terms energy: -168.058477 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -572.429224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628382 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.002 local terms energy: -158.566351 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -550.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776811 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.005 local terms energy: -155.205996 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -47.190 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -548.746732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923563 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.245 local terms energy: -148.488059 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -521.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355349 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -145.339 Base-Backbone interact. energy: 1.862 local terms energy: -145.347619 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -39.172 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: 67 Temperature: 1.150000 Total energy: -515.221131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489993 (E_RNA) where: Base-Base interactions energy: -376.159 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.775 local terms energy: -138.555881 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -480.759273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097206 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -129.243 Base-Backbone interact. energy: 0.555 local terms energy: -128.486204 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.406178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406603 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -128.854 Base-Backbone interact. energy: 0.953 local terms energy: -130.985172 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -447.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.103387 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -126.215 Base-Backbone interact. energy: 0.065 local terms energy: -115.968894 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -28.671 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -458.770373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.770373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.553880 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -121.777 Base-Backbone interact. energy: -1.833 local terms energy: -125.078565 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.998994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128514 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.214 local terms energy: -159.969827 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.955 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: 68 Temperature: 0.950000 Total energy: -563.345058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.345058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466718 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.122 local terms energy: -160.167322 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -562.992592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647948 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.064 local terms energy: -155.785321 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.125 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -551.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112996 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.279 local terms energy: -160.433134 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -518.254873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828083 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.607 local terms energy: -142.900842 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -38.479 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: 68 Temperature: 1.150000 Total energy: -512.804452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056217 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.589 local terms energy: -138.600974 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -462.583636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.232393 (E_RNA) where: Base-Base interactions energy: -344.342 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.512 local terms energy: -118.396737 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -465.296215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.296215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227064 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -117.970 Base-Backbone interact. energy: 0.059 local terms energy: -127.323622 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -468.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.054661 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.849 local terms energy: -115.368564 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -440.969272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319874 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -125.090 Base-Backbone interact. energy: -0.050 local terms energy: -103.386379 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -28.522 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -573.698320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105315 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.008 local terms energy: -164.857109 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.375 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -573.605261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878672 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.297 local terms energy: -154.708872 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -51.650 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -580.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714471 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.005 local terms energy: -162.549773 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.840 (S_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: 69 Temperature: 1.050000 Total energy: -539.678209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.346536 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -154.417 Base-Backbone interact. energy: 0.528 local terms energy: -147.040705 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.502 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -517.403549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652928 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -148.477 Base-Backbone interact. energy: 0.127 local terms energy: -136.866573 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -476.719015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.719015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.295053 (E_RNA) where: Base-Base interactions energy: -353.725 where: short stacking energy: -124.331 Base-Backbone interact. energy: 2.939 local terms energy: -127.137149 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -508.624570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900118 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.433 local terms energy: -134.416181 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.544 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.794709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268820 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -132.217 Base-Backbone interact. energy: 1.335 local terms energy: -134.064744 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.742 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -470.246034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378156 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -136.583 Base-Backbone interact. energy: 4.788 local terms energy: -119.117468 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -430.428048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.021108 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.094 local terms energy: -109.894687 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -585.513885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756909 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.042 local terms energy: -162.749611 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.246 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -573.825200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965695 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.135 local terms energy: -159.763841 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -563.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692269 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.126 local terms energy: -149.847952 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.877057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464646 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.579 local terms energy: -153.402005 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -529.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828136 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.845 local terms energy: -142.397479 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -38.542 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -474.884861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.735629 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.020 local terms energy: -130.359478 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -478.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.208005 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -120.772 Base-Backbone interact. energy: 1.364 local terms energy: -131.007805 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -30.065 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.756082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884326 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.206 local terms energy: -128.808760 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -452.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000182 (E_RNA) where: Base-Base interactions energy: -324.841 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.011 local terms energy: -130.147822 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -33.242 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -442.038865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.038865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.713228 (E_RNA) where: Base-Base interactions energy: -324.383 where: short stacking energy: -122.852 Base-Backbone interact. energy: 3.470 local terms energy: -122.800335 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -579.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756743 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.005 local terms energy: -162.244433 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.227 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.202561 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.003 local terms energy: -162.875420 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -554.503739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705319 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.827 local terms energy: -149.672720 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.862 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -531.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.469662 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -150.840 Base-Backbone interact. energy: -1.139 local terms energy: -147.785322 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.849 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -546.126417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351706 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.123 local terms energy: -141.498776 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -486.336799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661631 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -143.129 Base-Backbone interact. energy: 2.506 local terms energy: -113.387739 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -490.466418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.466418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715081 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -132.211 Base-Backbone interact. energy: 3.804 local terms energy: -127.899976 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -464.698887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234257 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -130.235 Base-Backbone interact. energy: 0.974 local terms energy: -123.370317 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -35.952 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -478.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354268 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -129.401 Base-Backbone interact. energy: 0.059 local terms energy: -123.318751 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -449.603702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.603702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905126 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.211 local terms energy: -135.550863 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -29.432 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -576.305174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320713 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.009729 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -568.742621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449899 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.000 local terms energy: -164.534124 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -530.983262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.935108 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -147.441 Base-Backbone interact. energy: 0.298 local terms energy: -141.468067 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -39.740 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -553.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141270 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.003 local terms energy: -155.803552 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -48.402 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -562.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448151 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.523 local terms energy: -161.784835 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -487.622531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.261945 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -134.767 Base-Backbone interact. energy: 0.346 local terms energy: -133.435278 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -34.948 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -468.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.098449 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.604 local terms energy: -121.344721 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -487.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640587 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -126.527 Base-Backbone interact. energy: 0.093 local terms energy: -123.847225 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -31.011 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: 72 Temperature: 1.300000 Total energy: -438.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.080970 (E_RNA) where: Base-Base interactions energy: -320.242 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.556 local terms energy: -124.283091 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -469.887999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.887999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.182839 (E_RNA) where: Base-Base interactions energy: -343.934 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.295 local terms energy: -125.954227 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.136 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -576.736514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775247 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.126 local terms energy: -161.589503 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -567.616182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724459 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.005 local terms energy: -165.714037 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -530.279902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.279902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951009 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.981 local terms energy: -155.783551 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -40.857 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -563.317403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379756 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.722 local terms energy: -154.907886 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -555.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368824 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.052 local terms energy: -156.483565 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -489.536649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.343912 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.243 local terms energy: -122.793090 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -36.836 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -489.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818669 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.951 local terms energy: -137.793040 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -37.723 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -464.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.662007 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.656 local terms energy: -131.143860 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -443.378158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.378158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.623372 (E_RNA) where: Base-Base interactions energy: -335.956 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.930 local terms energy: -109.737497 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -457.424203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.424203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796154 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.059 local terms energy: -101.716749 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -35.223 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -576.719217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803142 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.002 local terms energy: -159.766371 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -563.484202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102789 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.025 local terms energy: -155.439376 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.974 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -560.102546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599269 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.033 local terms energy: -147.032112 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -529.749028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674913 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.160 local terms energy: -138.445805 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -35.378 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: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -552.820916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280415 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.021 local terms energy: -157.123360 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.575 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -492.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931110 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.171 local terms energy: -140.472304 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.220 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -457.555821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.555821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.234424 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -121.730 Base-Backbone interact. energy: -1.301 local terms energy: -124.218918 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -481.158615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.158615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887160 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -131.260 Base-Backbone interact. energy: -1.337 local terms energy: -119.601560 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -471.873565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.521906 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.078 local terms energy: -130.070127 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -32.332 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -447.245575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.245575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.962929 (E_RNA) where: Base-Base interactions energy: -324.642 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.365 local terms energy: -123.955897 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -576.009106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234223 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.003 local terms energy: -159.865750 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.716 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -567.235205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659470 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.015 local terms energy: -148.722269 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -576.519288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673230 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.340 local terms energy: -162.061654 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -549.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979723 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.211 local terms energy: -147.506519 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -49.253 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796612 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.556 local terms energy: -141.836118 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -502.641059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422644 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -140.698 Base-Backbone interact. energy: 0.007 local terms energy: -132.380879 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.782 (S_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: 75 Temperature: 1.200000 Total energy: -452.209397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.209397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.379500 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -121.767 Base-Backbone interact. energy: 2.598 local terms energy: -121.672482 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -481.772621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371570 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -132.119 Base-Backbone interact. energy: 3.311 local terms energy: -129.124992 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.599 (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: 75 Temperature: 1.300000 Total energy: -476.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.313411 (E_RNA) where: Base-Base interactions energy: -344.701 where: short stacking energy: -126.194 Base-Backbone interact. energy: -1.398 local terms energy: -132.214349 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -430.224455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.224455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.226601 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -116.521 Base-Backbone interact. energy: 0.219 local terms energy: -124.105404 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -32.054 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: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -573.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295480 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.004 local terms energy: -161.918510 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -567.606164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230114 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.689440 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -570.663569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321082 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.045 local terms energy: -157.894610 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.734509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206790 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.058 local terms energy: -153.512503 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -46.592 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -494.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.518942 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -136.184 Base-Backbone interact. energy: 2.494 local terms energy: -133.824584 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -512.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740741 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -139.114 Base-Backbone interact. energy: -2.019 local terms energy: -134.202699 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -500.858170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982856 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.067 local terms energy: -133.157834 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -471.228813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833735 (E_RNA) where: Base-Base interactions energy: -343.007 where: short stacking energy: -131.188 Base-Backbone interact. energy: 2.917 local terms energy: -132.999725 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -481.265960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.265960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.743789 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.507 local terms energy: -125.698785 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -30.774 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -420.801081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.801081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.853177 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -109.749 Base-Backbone interact. energy: -1.023 local terms energy: -123.831509 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -575.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566202 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.014 local terms energy: -163.373040 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.340 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -572.313914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594185 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.581 local terms energy: -164.976047 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.867 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -567.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849946 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.072 local terms energy: -149.531127 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -554.769105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165901 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.041 local terms energy: -150.392095 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.631 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -495.456495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077796 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -138.814 Base-Backbone interact. energy: 0.269 local terms energy: -118.006039 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -33.297 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.911249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.304993 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -137.074 Base-Backbone interact. energy: 0.793 local terms energy: -136.814861 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -492.521834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349631 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -134.637 Base-Backbone interact. energy: -1.321 local terms energy: -140.553511 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 3.828 (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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -475.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270832 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -129.663 Base-Backbone interact. energy: 0.443 local terms energy: -133.946406 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. 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: -468.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930270 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -126.086 Base-Backbone interact. energy: -1.593 local terms energy: -129.405119 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.154 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -406.584777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.584777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.666237 (E_RNA) where: Base-Base interactions energy: -298.863 where: short stacking energy: -106.990 Base-Backbone interact. energy: -1.328 local terms energy: -113.475423 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.558 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -575.439193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546650 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.134 local terms energy: -159.965047 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.704 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -569.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256817 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.531 local terms energy: -156.345403 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -561.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687403 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.803 local terms energy: -162.876458 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -47.190 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -558.579275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717358 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.029 local terms energy: -155.890317 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -510.994557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.994557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480014 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -139.416 Base-Backbone interact. energy: 0.305 local terms energy: -139.420993 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.485 (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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -483.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218929 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -125.635 Base-Backbone interact. energy: 0.376 local terms energy: -132.323171 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -32.632 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -492.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357046 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.652 local terms energy: -130.285587 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -32.853 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -464.564994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.564994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.866233 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.874 local terms energy: -128.848053 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -474.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.175916 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.337 local terms energy: -125.910070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -436.491454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.491454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.460956 (E_RNA) where: Base-Base interactions energy: -317.079 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.977 local terms energy: -120.405527 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -35.380 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706042 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.003 local terms energy: -166.817668 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.533 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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -576.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106395 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.664 local terms energy: -154.472352 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.334 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -558.583715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736212 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.057 local terms energy: -154.834386 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -564.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785434 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.122 local terms energy: -158.158948 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -504.739394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.433587 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.316 local terms energy: -142.058522 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -515.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.232091 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -145.612 Base-Backbone interact. energy: -1.439 local terms energy: -128.189767 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -466.301045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.301045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.648139 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -124.538 Base-Backbone interact. energy: 0.253 local terms energy: -113.954728 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -28.497 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -465.917382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.870924 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.958 local terms energy: -118.638222 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 6.954 (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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -456.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.888254 (E_RNA) where: Base-Base interactions energy: -342.894 where: short stacking energy: -129.297 Base-Backbone interact. energy: 2.248 local terms energy: -121.241907 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -425.116842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.116842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.816786 (E_RNA) where: Base-Base interactions energy: -311.616 where: short stacking energy: -115.933 Base-Backbone interact. energy: 1.738 local terms energy: -120.664681 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -583.192554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475040 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.279 local terms energy: -160.688258 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -576.167344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191867 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -166.554 Base-Backbone interact. energy: 1.528 local terms energy: -165.329357 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -555.058296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.058296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173822 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.006 local terms energy: -152.508311 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -554.811517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006257 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.016 local terms energy: -147.930413 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -517.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732002 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -139.404 Base-Backbone interact. energy: 1.703 local terms energy: -134.257152 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -39.000 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -495.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681921 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -135.651 Base-Backbone interact. energy: -1.040 local terms energy: -136.411636 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -480.333212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.333212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.622936 (E_RNA) where: Base-Base interactions energy: -352.726 where: short stacking energy: -134.585 Base-Backbone interact. energy: 0.119 local terms energy: -132.016062 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 4.290 (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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -478.113278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.113278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.148239 (E_RNA) where: Base-Base interactions energy: -359.426 where: short stacking energy: -130.045 Base-Backbone interact. energy: 0.514 local terms energy: -124.237126 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -473.766452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638510 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -131.914 Base-Backbone interact. energy: -0.925 local terms energy: -127.752485 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -31.540 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -433.174430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.282100 (E_RNA) where: Base-Base interactions energy: -317.941 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.556 local terms energy: -116.784974 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -588.263657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355073 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.005 local terms energy: -171.950671 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -566.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786052 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.013 local terms energy: -164.896777 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.052 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -565.389997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641563 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.028 local terms energy: -157.549921 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.774 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -523.868900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135646 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -148.383 Base-Backbone interact. energy: 5.429 local terms energy: -145.112459 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -538.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900051 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.254 local terms energy: -148.124284 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.910 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -493.876828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281736 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -136.837 Base-Backbone interact. energy: -1.470 local terms energy: -130.040796 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -488.016987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.099852 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -130.165 Base-Backbone interact. energy: -1.406 local terms energy: -131.751709 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -37.449 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -491.047167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.330407 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -129.002 Base-Backbone interact. energy: -1.231 local terms energy: -126.084288 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -451.555950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.670471 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -122.231 Base-Backbone interact. energy: -1.201 local terms energy: -126.808303 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -428.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.810289 (E_RNA) where: Base-Base interactions energy: -316.590 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.519 local terms energy: -112.700907 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.275 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -580.995708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103467 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -167.910947 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.904 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -583.812170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858311 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.004 local terms energy: -165.816443 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -567.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270708 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.003 local terms energy: -161.848727 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.676 (S_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: -522.249815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078580 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -142.443 Base-Backbone interact. energy: 0.102 local terms energy: -139.302173 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -551.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932437 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.003 local terms energy: -155.572110 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.060 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -490.192497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.088907 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.085 local terms energy: -125.375709 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -32.916 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.190898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742625 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.303 local terms energy: -126.522549 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -490.221111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.653177 (E_RNA) where: Base-Base interactions energy: -358.176 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.085 local terms energy: -134.135949 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.760507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.121129 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -125.199 Base-Backbone interact. energy: 1.861 local terms energy: -121.375187 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -435.050022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.050022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.211077 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -121.795 Base-Backbone interact. energy: 0.376 local terms energy: -118.817660 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -584.935488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987693 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.167 local terms energy: -169.581686 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -580.803508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984397 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -160.364648 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.323 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -576.379573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754182 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.002 local terms energy: -170.546770 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -558.868934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172871 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.006 local terms energy: -147.478157 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -511.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.250200 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -150.552 Base-Backbone interact. energy: 1.242 local terms energy: -127.556714 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -509.914163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455897 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -145.463 Base-Backbone interact. energy: 5.446 local terms energy: -137.740053 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.767 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -485.778497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.393947 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.136 local terms energy: -131.948143 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -481.982683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.982683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.772500 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -125.470 Base-Backbone interact. energy: 2.166 local terms energy: -142.876492 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -462.804036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.612407 (E_RNA) where: Base-Base interactions energy: -341.068 where: short stacking energy: -127.767 Base-Backbone interact. energy: -1.067 local terms energy: -121.477036 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -33.958 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -436.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.489381 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -119.618 Base-Backbone interact. energy: 0.588 local terms energy: -120.009075 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 2.386 (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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -580.955658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229816 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.055 local terms energy: -163.899662 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -567.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981626 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.575 local terms energy: -165.887801 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.255564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772451 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.419 local terms energy: -156.250846 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -561.675154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.933076 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.002 local terms energy: -157.168941 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.929 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -512.550647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976820 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -136.763 Base-Backbone interact. energy: 4.396 local terms energy: -134.830642 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -35.561 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -503.811936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.811936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280777 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.360 local terms energy: -139.728539 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -469.620811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.620811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717617 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.313 local terms energy: -109.807363 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -33.522 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -467.761287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148232 (E_RNA) where: Base-Base interactions energy: -339.263 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.363 local terms energy: -128.522477 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -440.295761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.295761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164592 (E_RNA) where: Base-Base interactions energy: -321.862 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.007 local terms energy: -123.295646 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -446.408585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.767818 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.084 local terms energy: -121.294334 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -30.548 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: 85 Temperature: 0.900000 Total energy: -577.708677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952681 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.005 local terms energy: -160.328197 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.080 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.020461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203681 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.394744 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -558.199978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431137 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -162.900 Base-Backbone interact. energy: 1.155 local terms energy: -149.922393 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.683764 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.309 local terms energy: -141.117365 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -547.616566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224399 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.000 local terms energy: -152.223602 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.654 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -488.364826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.723576 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.554 local terms energy: -130.231441 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -493.583120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.095046 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.114 local terms energy: -135.607329 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -33.904 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -462.625487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.625487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213629 (E_RNA) where: Base-Base interactions energy: -337.710 where: short stacking energy: -126.469 Base-Backbone interact. energy: -1.540 local terms energy: -124.963956 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 1.588 (S_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: 85 Temperature: 1.300000 Total energy: -440.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982962 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -126.431 Base-Backbone interact. energy: 2.218 local terms energy: -114.235542 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.058 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -435.985549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.985549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.074399 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -123.960 Base-Backbone interact. energy: -0.398 local terms energy: -114.567288 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -569.524189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666631 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.489 local terms energy: -157.399210 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -575.851977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163235 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.057 local terms energy: -161.177846 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -540.756889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074868 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.773 local terms energy: -148.024660 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.040 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -549.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877714 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.012 local terms energy: -141.125865 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -553.700777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738351 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.000 local terms energy: -154.915918 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -490.100436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929378 (E_RNA) where: Base-Base interactions energy: -350.264 where: short stacking energy: -134.687 Base-Backbone interact. energy: -1.777 local terms energy: -141.888360 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -37.758 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -510.002413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269394 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.469 local terms energy: -116.990495 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -469.348587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.348587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.039722 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.278 local terms energy: -132.351773 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -451.173773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.652418 (E_RNA) where: Base-Base interactions energy: -334.522 where: short stacking energy: -133.601 Base-Backbone interact. energy: 6.525 local terms energy: -125.656046 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -29.905 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -434.469388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.469388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.297071 (E_RNA) where: Base-Base interactions energy: -328.959 where: short stacking energy: -118.668 Base-Backbone interact. energy: 2.256 local terms energy: -109.594000 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -30.605 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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -565.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607647 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.217 local terms energy: -159.331337 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -573.073245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209465 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.002 local terms energy: -168.292515 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -530.399556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101727 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -144.756 Base-Backbone interact. energy: -1.429 local terms energy: -146.719060 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -547.179272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656900 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.036 local terms energy: -151.457870 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -45.856 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -547.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922939 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.000 local terms energy: -147.490252 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -500.853581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.853581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.256047 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.920 local terms energy: -132.315077 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -37.777 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -479.027199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540545 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.056 local terms energy: -125.931474 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -36.392 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -477.198319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551392 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -127.252 Base-Backbone interact. energy: 1.018 local terms energy: -130.463580 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -461.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167288 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.383 local terms energy: -128.662337 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -452.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984366 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.630 local terms energy: -113.166952 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -31.058 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -570.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643670 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.047 local terms energy: -155.445733 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -566.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949737 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.007 local terms energy: -168.503252 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -560.079037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313255 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.015 local terms energy: -155.810761 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -523.141259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.911104 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.797 local terms energy: -144.864215 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.847029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.499979 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.007 local terms energy: -156.578400 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.958 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -491.210790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.938810 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.531 local terms energy: -145.264708 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -37.908 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -480.357066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.357066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871741 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -127.640 Base-Backbone interact. energy: 1.068 local terms energy: -125.579364 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -458.932797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.932797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.605870 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -131.442 Base-Backbone interact. energy: 1.574 local terms energy: -130.418668 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -460.253637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.253637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.258196 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.139 local terms energy: -123.841884 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -31.751 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -455.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.847923 (E_RNA) where: Base-Base interactions energy: -337.644 where: short stacking energy: -121.739 Base-Backbone interact. energy: 0.467 local terms energy: -120.671655 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -569.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194465 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.002 local terms energy: -158.037150 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -565.044704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255908 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.004 local terms energy: -160.555722 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.635 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -561.729843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838762 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.005 local terms energy: -157.409890 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -546.269061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378354 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.042 local terms energy: -149.642077 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -526.890961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.890961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110236 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -142.408 Base-Backbone interact. energy: -1.097 local terms energy: -140.877027 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.936 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -505.153703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.691667 (E_RNA) where: Base-Base interactions energy: -372.203 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.478 local terms energy: -133.010598 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -491.546435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627929 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -140.274 Base-Backbone interact. energy: 2.211 local terms energy: -119.779823 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -35.746 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -456.219521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.219521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.205340 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.396 local terms energy: -131.580199 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -454.124202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.124202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.619826 (E_RNA) where: Base-Base interactions energy: -328.569 where: short stacking energy: -121.817 Base-Backbone interact. energy: 0.896 local terms energy: -127.946963 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -465.622262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.369581 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.747 local terms energy: -128.358745 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -568.674494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254127 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.001 local terms energy: -161.043975 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -569.120792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163293 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.159 local terms energy: -161.954943 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.574245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144747 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.006 local terms energy: -163.868037 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -563.946721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056320 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.002 local terms energy: -154.670964 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.382 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -525.736576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.736576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272652 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -145.483 Base-Backbone interact. energy: -1.540 local terms energy: -136.022996 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -498.261890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.261890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.741038 (E_RNA) where: Base-Base interactions energy: -359.551 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.801 local terms energy: -138.389201 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.002 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -495.125882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.856719 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -130.457 Base-Backbone interact. energy: 1.742 local terms energy: -136.773570 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -459.080360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.080360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.533888 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -116.126 Base-Backbone interact. energy: -1.655 local terms energy: -135.990038 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 4.454 (S_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: 90 Temperature: 1.300000 Total energy: -473.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.008305 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.598 local terms energy: -126.000165 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -34.929 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -459.985452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.985452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.365835 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.865 local terms energy: -116.430163 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.380 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -572.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925618 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.032 local terms energy: -164.064404 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.770 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: 91 Temperature: 0.950000 Total energy: -576.648276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751847 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -158.639219 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -552.385295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672910 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.350 local terms energy: -156.758772 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -549.931362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004374 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.105 local terms energy: -153.470289 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -516.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355207 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.132 local terms energy: -149.483971 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.215 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -498.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709784 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.531 local terms energy: -128.720535 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -477.228598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033943 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -136.252 Base-Backbone interact. energy: 0.647 local terms energy: -108.886379 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -462.884170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231322 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.455 local terms energy: -129.477144 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -475.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.149411 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.290 local terms energy: -125.079147 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.020 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -438.368632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.505535 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -124.993 Base-Backbone interact. energy: 0.529 local terms energy: -112.417867 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -584.160180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257192 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.003 local terms energy: -166.478440 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -559.957571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328212 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.474 local terms energy: -155.499073 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -564.022001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447021 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.042 local terms energy: -158.548795 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -547.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228521 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.601 local terms energy: -148.080889 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -46.212 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -518.731412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915109 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.413 local terms energy: -133.642312 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -485.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341880 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -131.329 Base-Backbone interact. energy: -1.608 local terms energy: -136.327611 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -488.248146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.248146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768357 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -134.623 Base-Backbone interact. energy: 3.173 local terms energy: -128.266698 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.295189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578930 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -138.707 Base-Backbone interact. energy: 1.701 local terms energy: -129.233730 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.001666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854334 (E_RNA) where: Base-Base interactions energy: -338.041 where: short stacking energy: -125.647 Base-Backbone interact. energy: 0.691 local terms energy: -129.503685 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -431.594183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.922412 (E_RNA) where: Base-Base interactions energy: -327.970 where: short stacking energy: -126.615 Base-Backbone interact. energy: -0.087 local terms energy: -107.865001 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 4.328 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -571.809652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047249 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.019 local terms energy: -157.311910 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -569.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721915 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.158 local terms energy: -156.059124 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.269 (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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -563.268356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.399470 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.009 local terms energy: -153.621978 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -560.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331886 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.292 local terms energy: -159.122370 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.184 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -507.178622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.703563 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.590 local terms energy: -137.532162 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.609 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -507.709762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.709762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.735264 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -137.346 Base-Backbone interact. energy: -1.117 local terms energy: -143.815302 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -38.690 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -489.407433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812150 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -133.996 Base-Backbone interact. energy: 3.927 local terms energy: -132.579646 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -472.942008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.942008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.750308 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -137.416 Base-Backbone interact. energy: 3.887 local terms energy: -113.941305 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -466.778046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.589794 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.388 local terms energy: -118.402297 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -439.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.742938 (E_RNA) where: Base-Base interactions energy: -326.805 where: short stacking energy: -118.943 Base-Backbone interact. energy: 0.486 local terms energy: -119.423394 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 6.378 (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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -578.022536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262139 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.576 local terms energy: -157.680215 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.112 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: 94 Temperature: 0.950000 Total energy: -576.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252751 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.217106 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.474 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: 94 Temperature: 1.000000 Total energy: -556.750980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881487 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.002 local terms energy: -149.376933 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -561.838171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047499 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -150.195268 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -46.757 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -502.641470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163850 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.064 local terms energy: -133.045415 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -505.389938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.389938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.409587 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.001 local terms energy: -136.450259 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.490 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -495.292496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726613 (E_RNA) where: Base-Base interactions energy: -365.697 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.234 local terms energy: -129.794730 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.283 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -475.048083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.048083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390231 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.897 local terms energy: -127.339793 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -31.052 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -464.170005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.586827 (E_RNA) where: Base-Base interactions energy: -338.967 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.586 local terms energy: -125.033695 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -31.790 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -440.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.626490 (E_RNA) where: Base-Base interactions energy: -322.799 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.555 local terms energy: -122.272443 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 4.971 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.606593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058630 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.243 local terms energy: -168.492203 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.852 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -567.517302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686120 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.004 local terms energy: -151.620913 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -563.580780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498874 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.045 local terms energy: -159.931058 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -552.949529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291015 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.004 local terms energy: -149.328550 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -494.244504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.180914 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.120 local terms energy: -138.768686 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.064 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -507.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977932 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -140.252 Base-Backbone interact. energy: 0.058 local terms energy: -132.681292 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -35.891 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -482.160014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.160014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866166 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -131.101 Base-Backbone interact. energy: 1.058 local terms energy: -125.278333 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -478.142293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136893 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -131.863 Base-Backbone interact. energy: 0.802 local terms energy: -127.998969 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -470.560833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.560833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.233472 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.123 local terms energy: -126.878635 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -474.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791675 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -137.257 Base-Backbone interact. energy: 1.442 local terms energy: -122.593033 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -573.816934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966313 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.058 local terms energy: -159.841619 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.239 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: 96 Temperature: 0.950000 Total energy: -583.915578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230581 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.136 local terms energy: -162.045690 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.910 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -565.873369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246484 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.000 local terms energy: -155.313477 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.373 (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: 96 Temperature: 1.050000 Total energy: -556.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.400435 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.160 local terms energy: -156.808526 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -530.296687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808366 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -144.845 Base-Backbone interact. energy: 0.876 local terms energy: -141.697547 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.981 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -506.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096402 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.335 local terms energy: -140.355948 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -491.059927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210928 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -130.222 Base-Backbone interact. energy: 2.631 local terms energy: -146.664247 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -467.494764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.248608 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.516 local terms energy: -121.508725 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -464.785030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.785030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.451509 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -120.815 Base-Backbone interact. energy: -1.365 local terms energy: -119.551270 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -434.128129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733943 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -116.552 Base-Backbone interact. energy: -1.082 local terms energy: -114.834935 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -583.708786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943399 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.176 local terms energy: -161.787796 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -569.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651620 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.423297 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -544.137764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.137764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.169073 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.099 local terms energy: -159.610037 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -527.142253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674179 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.549 local terms energy: -135.834775 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -35.412 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -545.890206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.890206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554388 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.095 local terms energy: -147.152273 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.828 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -493.769731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995133 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.029 local terms energy: -128.567510 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -501.543745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.897505 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.571 local terms energy: -143.169153 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -495.080594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.080594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.707026 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -135.275 Base-Backbone interact. energy: 1.318 local terms energy: -137.928429 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -35.256 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -456.197967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206060 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -126.187 Base-Backbone interact. energy: 0.836 local terms energy: -126.085297 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -433.943254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.943254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.703954 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.307 local terms energy: -117.809933 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -582.320581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400001 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.212 local terms energy: -162.871731 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -573.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163122 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.722 local terms energy: -163.230209 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.585 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393749 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.013 local terms energy: -154.047222 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -523.195687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843994 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.422 local terms energy: -137.885067 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.382 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -544.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311808 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.042 local terms energy: -152.686833 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -47.695 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -496.112648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.883252 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.062 local terms energy: -128.212299 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -35.542 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -513.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132908 (E_RNA) where: Base-Base interactions energy: -381.285 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.319 local terms energy: -132.528426 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -38.386 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -490.551801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918607 (E_RNA) where: Base-Base interactions energy: -358.358 where: short stacking energy: -135.831 Base-Backbone interact. energy: -2.034 local terms energy: -131.525923 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -465.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.643036 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -122.023 Base-Backbone interact. energy: 2.343 local terms energy: -133.276978 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -429.840436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.840436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.895230 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -112.178 Base-Backbone interact. energy: 5.851 local terms energy: -129.713287 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -25.933 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -581.422120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875517 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.158 local terms energy: -159.808876 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.784 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -570.752950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991688 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.009 local terms energy: -157.558263 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -551.058360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270968 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.031 local terms energy: -156.115090 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -555.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143860 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.171 local terms energy: -149.062526 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.575 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -503.755621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.755621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035957 (E_RNA) where: Base-Base interactions energy: -364.447 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.602 local terms energy: -140.986938 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -516.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063887 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.022 local terms energy: -131.105922 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -499.000550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437790 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.560 local terms energy: -140.120541 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -481.199789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034313 (E_RNA) where: Base-Base interactions energy: -351.908 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.334 local terms energy: -131.150695 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -484.211389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.211389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.724877 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.038 local terms energy: -131.255490 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -420.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046413 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.238 local terms energy: -103.353893 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -579.739483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820477 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.010 local terms energy: -165.238557 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -573.116569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367837 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.009 local terms energy: -153.619449 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.305863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709045 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.053 local terms energy: -161.685168 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488193 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.414 local terms energy: -150.851211 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -508.511190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.828655 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.025 local terms energy: -132.625841 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -520.681515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.681515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.884447 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.615 local terms energy: -129.379669 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -489.380270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.296116 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.234 local terms energy: -137.669392 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -474.544129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646016 (E_RNA) where: Base-Base interactions energy: -342.389 where: short stacking energy: -131.508 Base-Backbone interact. energy: 0.166 local terms energy: -135.422901 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -456.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.698284 (E_RNA) where: Base-Base interactions energy: -333.380 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.548 local terms energy: -127.762874 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -434.118586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.118586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970385 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -110.793 Base-Backbone interact. energy: -1.271 local terms energy: -120.144123 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -577.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737109 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.025 local terms energy: -162.513578 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -578.581928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707819 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.006 local terms energy: -161.395008 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -563.620137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008756 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.043 local terms energy: -160.232250 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -45.224 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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -554.082221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.292953 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.001 local terms energy: -153.269135 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.396 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -506.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085760 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.482 local terms energy: -140.123465 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -491.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809516 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.804 local terms energy: -129.327040 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -507.138397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.863335 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -134.572 Base-Backbone interact. energy: 0.304 local terms energy: -128.981464 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -37.498 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -482.309537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.248871 (E_RNA) where: Base-Base interactions energy: -352.742 where: short stacking energy: -135.990 Base-Backbone interact. energy: 1.890 local terms energy: -134.154398 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -488.618444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.084721 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -136.280 Base-Backbone interact. energy: 2.736 local terms energy: -132.340321 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -39.358 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -453.180640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.604707 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -127.878 Base-Backbone interact. energy: 0.936 local terms energy: -119.966144 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -578.421198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711576 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.008 local terms energy: -167.152853 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.732 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -559.432077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.688074 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.004 local terms energy: -164.452561 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -564.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879203 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.002 local terms energy: -166.298100 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -51.928 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -553.925040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088574 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.006 local terms energy: -152.794958 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -513.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817085 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.104 local terms energy: -129.487547 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -496.840593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.710636 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.851 local terms energy: -133.978021 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -39.825 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -497.353743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126844 (E_RNA) where: Base-Base interactions energy: -368.663 where: short stacking energy: -138.793 Base-Backbone interact. energy: 0.098 local terms energy: -129.562247 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -32.145 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -479.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.858652 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.714 local terms energy: -128.124703 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -469.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946311 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -135.364 Base-Backbone interact. energy: -1.741 local terms energy: -117.198798 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -34.273 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -439.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.515026 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -118.683 Base-Backbone interact. energy: 0.802 local terms energy: -107.738375 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -29.745 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -575.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626903 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.167 local terms energy: -163.491276 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -574.958172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182789 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.242 local terms energy: -163.229780 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.131 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -550.357070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859214 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.040 local terms energy: -146.510940 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.946 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -549.616551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821417 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.032 local terms energy: -151.497994 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -503.100896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.100896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607081 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.134 local terms energy: -129.216195 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -492.087453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.087453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.613124 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -142.524 Base-Backbone interact. energy: 2.197 local terms energy: -138.310091 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.526 (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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -485.154045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970111 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -135.092 Base-Backbone interact. energy: 1.514 local terms energy: -131.220644 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -38.735 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -482.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.427017 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -139.830 Base-Backbone interact. energy: -1.439 local terms energy: -131.749155 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.942 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -456.166081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679466 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.969 local terms energy: -124.133946 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -408.133089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.133089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.446537 (E_RNA) where: Base-Base interactions energy: -313.313 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.892 local terms energy: -98.241582 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 4.313 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -574.512348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781652 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.002 local terms energy: -160.913057 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -570.352881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915471 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.082 local terms energy: -163.105644 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.100 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.547943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703731 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -163.566 Base-Backbone interact. energy: -1.001 local terms energy: -151.134932 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.219 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -546.081565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338125 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.209 local terms energy: -153.629478 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -46.969 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -514.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146250 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.933 local terms energy: -133.530717 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -501.015621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672225 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.499 local terms energy: -129.970284 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.663 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -495.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911705 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.454 local terms energy: -124.585912 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 1.765 (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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -473.225050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003244 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.388 local terms energy: -122.554020 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -468.519310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199115 (E_RNA) where: Base-Base interactions energy: -347.237 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.347 local terms energy: -122.615401 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 1.680 (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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -445.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.685589 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -111.985 Base-Backbone interact. energy: 0.414 local terms energy: -126.192974 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -573.455760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730765 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.010 local terms energy: -161.263245 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -579.659850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817392 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.256 local terms energy: -167.210577 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -572.331556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.331556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451893 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.240 local terms energy: -163.508985 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.088 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -519.356612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806155 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.070 local terms energy: -131.128599 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -546.532913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738040 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -151.970 Base-Backbone interact. energy: 0.242 local terms energy: -149.989178 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.655 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.687695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260848 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.421 local terms energy: -138.125058 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -35.834 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -469.981786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.981786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180887 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.358 local terms energy: -113.170313 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.236 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -472.265743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.265743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196578 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -132.272 Base-Backbone interact. energy: 4.648 local terms energy: -135.312203 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -486.981294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466160 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.637 local terms energy: -120.636048 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -444.276100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.802351 (E_RNA) where: Base-Base interactions energy: -334.057 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.477 local terms energy: -111.269241 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 1.526 (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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -581.811272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073403 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.002 local terms energy: -160.348244 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -579.541123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980923 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.176 local terms energy: -160.724251 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -553.236502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486477 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.569 local terms energy: -152.381595 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.668 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -528.787605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.140888 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.077 local terms energy: -147.918283 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -43.138 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -547.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365346 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.006 local terms energy: -157.026443 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.229 (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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -501.341992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907313 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -138.707 Base-Backbone interact. energy: 0.540 local terms energy: -131.913199 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -462.308297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.569776 (E_RNA) where: Base-Base interactions energy: -337.517 where: short stacking energy: -126.799 Base-Backbone interact. energy: 1.541 local terms energy: -127.593466 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -35.899 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -477.360117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696581 (E_RNA) where: Base-Base interactions energy: -353.188 where: short stacking energy: -129.284 Base-Backbone interact. energy: 1.184 local terms energy: -125.692527 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -479.524386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816626 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -143.868 Base-Backbone interact. energy: 2.579 local terms energy: -114.625190 where: bonds (distance) C4'-P energy: -5.028 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.498 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -451.913114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.338717 (E_RNA) where: Base-Base interactions energy: -351.459 where: short stacking energy: -134.199 Base-Backbone interact. energy: 5.068 local terms energy: -105.948424 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -575.931143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162878 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.166 local terms energy: -161.787498 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -560.954415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.954415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247531 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.011 local terms energy: -154.848766 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -558.301357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574841 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.028 local terms energy: -158.107694 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.195 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -554.864622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140555 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.213 local terms energy: -147.822321 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -43.838 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -516.645123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904163 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.045 local terms energy: -133.577476 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -497.001360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953999 (E_RNA) where: Base-Base interactions energy: -362.095 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.830 local terms energy: -135.028680 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.953 (S_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: 107 Temperature: 1.200000 Total energy: -492.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581054 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -136.958 Base-Backbone interact. energy: 0.571 local terms energy: -141.376772 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -481.493563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098930 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -126.832 Base-Backbone interact. energy: -1.004 local terms energy: -129.538217 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.491 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -473.418450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.418450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.668853 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -128.938 Base-Backbone interact. energy: 0.999 local terms energy: -124.067292 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -31.849 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -442.125331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.604815 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.305 local terms energy: -117.649723 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -570.971434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224065 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.012 local terms energy: -158.960017 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.029 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978187 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.012 local terms energy: -165.901965 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -560.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142719 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.016 local terms energy: -157.620696 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -542.133931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527587 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.583 local terms energy: -142.321472 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -493.236183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.236183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000030 (E_RNA) where: Base-Base interactions energy: -355.459 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.209 local terms energy: -141.331409 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -503.143738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.143738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415175 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.205 local terms energy: -134.615081 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -40.593 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -493.278207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.774190 (E_RNA) where: Base-Base interactions energy: -365.956 where: short stacking energy: -127.388 Base-Backbone interact. energy: 2.677 local terms energy: -130.495126 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -32.569 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -485.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.811059 (E_RNA) where: Base-Base interactions energy: -358.232 where: short stacking energy: -134.877 Base-Backbone interact. energy: 2.486 local terms energy: -133.371303 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -462.976214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.863943 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -129.468 Base-Backbone interact. energy: 2.655 local terms energy: -116.508138 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -448.094405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.094405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.777901 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -126.262 Base-Backbone interact. energy: 4.085 local terms energy: -117.514903 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -584.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262016 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.014 local terms energy: -163.977933 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -571.820020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951906 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.130 local terms energy: -162.032667 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -565.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859487 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.060 local terms energy: -155.404614 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -548.771218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023576 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.013 local terms energy: -147.869193 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -505.781280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.781280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.510825 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -136.482 Base-Backbone interact. energy: -1.186 local terms energy: -140.249770 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -37.145 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -496.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048440 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -138.363 Base-Backbone interact. energy: 1.959 local terms energy: -132.219248 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.680 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.496788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791154 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -149.565 Base-Backbone interact. energy: 0.171 local terms energy: -120.505221 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -464.431657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.619078 (E_RNA) where: Base-Base interactions energy: -346.049 where: short stacking energy: -128.985 Base-Backbone interact. energy: 3.021 local terms energy: -122.590263 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -32.600 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -480.566328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.201620 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.469 local terms energy: -125.321735 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -441.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.094780 (E_RNA) where: Base-Base interactions energy: -313.765 where: short stacking energy: -124.082 Base-Backbone interact. energy: -2.329 local terms energy: -130.001010 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -586.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016128 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.007 local terms energy: -168.354480 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.513 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -573.001213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.001213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295902 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.007 local terms energy: -164.915485 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -569.113568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351425 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.005 local terms energy: -161.643752 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -553.002696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310712 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.003 local terms energy: -154.002696 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.813 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -516.686385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075070 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.182 local terms energy: -145.108047 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 1.389 (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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -500.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193764 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.692 local terms energy: -136.259110 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -511.860523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.860523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187336 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.034 local terms energy: -144.602578 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -485.976573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.503504 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -139.890 Base-Backbone interact. energy: -1.347 local terms energy: -127.906232 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -462.659099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.659099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549025 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -120.439 Base-Backbone interact. energy: 0.133 local terms energy: -115.738504 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 2.890 (S_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: -462.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.858069 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -132.533 Base-Backbone interact. energy: 2.053 local terms energy: -131.322614 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.962 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -590.269697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438225 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.052 local terms energy: -169.204260 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -564.825811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897966 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.630 local terms energy: -153.183927 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -557.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716829 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.289 local terms energy: -161.646160 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.885 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -546.627768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.065364 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.089 local terms energy: -155.935460 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -528.870620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.870620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.510434 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -150.190 Base-Backbone interact. energy: -1.550 local terms energy: -135.971169 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -36.346 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -520.400257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651147 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.980 local terms energy: -135.406620 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -467.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154737 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -123.993 Base-Backbone interact. energy: 0.863 local terms energy: -139.096455 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -480.270671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.270671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.115725 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -133.347 Base-Backbone interact. energy: -1.076 local terms energy: -125.499029 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 4.845 (S_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: 111 Temperature: 1.300000 Total energy: -457.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.150598 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -131.875 Base-Backbone interact. energy: 1.560 local terms energy: -117.351782 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -449.122924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.122924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.419886 (E_RNA) where: Base-Base interactions energy: -338.345 where: short stacking energy: -124.550 Base-Backbone interact. energy: 1.102 local terms energy: -114.176385 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.131 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218284 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.197 local terms energy: -156.073876 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -576.854034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.854034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964586 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.004 local terms energy: -154.544505 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -559.737913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884085 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.001 local terms energy: -155.784174 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.828 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -550.723655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007278 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.931 local terms energy: -145.323509 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -539.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.518239 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.027 local terms energy: -143.618248 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -519.519784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.228385 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.726 local terms energy: -137.461721 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -497.074695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.074695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255860 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.263 local terms energy: -134.140035 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -470.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.976910 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -133.916 Base-Backbone interact. energy: 2.394 local terms energy: -134.621195 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -449.871776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.744487 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -111.620 Base-Backbone interact. energy: 0.376 local terms energy: -129.768486 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.873 (S_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: -448.201170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.201170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.478616 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -115.791 Base-Backbone interact. energy: 2.220 local terms energy: -103.216274 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -571.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918270 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.698 local terms energy: -161.333422 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -48.368 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -567.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466397 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.242 local terms energy: -154.354252 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -564.421781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798706 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.059 local terms energy: -155.146378 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.054 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: 113 Temperature: 1.050000 Total energy: -557.696870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841790 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.047 local terms energy: -150.509344 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -544.688589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060465 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.280 local terms energy: -147.416395 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -504.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.085730 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -149.360 Base-Backbone interact. energy: 4.912 local terms energy: -138.049993 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.712 (S_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: 113 Temperature: 1.200000 Total energy: -491.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597004 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.320 local terms energy: -129.911133 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -32.479 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -466.171390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.171390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.410892 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.413 local terms energy: -130.306270 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -449.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524197 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -123.822 Base-Backbone interact. energy: 0.017 local terms energy: -125.057248 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -447.203917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814065 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -122.647 Base-Backbone interact. energy: 2.850 local terms energy: -122.786482 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -37.626 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.961418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161549 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.123 local terms energy: -164.737351 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -567.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319156 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.008 local terms energy: -159.614206 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.579533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755999 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.019 local terms energy: -153.995297 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -46.965 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: 114 Temperature: 1.050000 Total energy: -556.411080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745330 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.245 local terms energy: -152.328174 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -550.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177247 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.007 local terms energy: -141.901034 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -513.319582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943061 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -142.550 Base-Backbone interact. energy: -1.171 local terms energy: -127.075357 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -31.795 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -498.476372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.476372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176437 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -132.857 Base-Backbone interact. energy: -1.210 local terms energy: -130.072796 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.123 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -467.504598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.197731 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -131.324 Base-Backbone interact. energy: 2.852 local terms energy: -115.574518 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.437 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -458.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.975124 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -120.247 Base-Backbone interact. energy: 0.849 local terms energy: -125.489980 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -458.017913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.906313 (E_RNA) where: Base-Base interactions energy: -328.418 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.618 local terms energy: -129.952929 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -572.353545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.501565 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.123 local terms energy: -162.743443 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -45.779 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -577.685653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919688 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.005 local terms energy: -155.746912 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -552.486851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.707828 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.043 local terms energy: -158.474041 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.579 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -556.696683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409145 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.038 local terms energy: -152.490508 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -543.516191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.516191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835621 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.017 local terms energy: -151.635861 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -519.730761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.294775 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.511 local terms energy: -140.373905 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.447 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -487.819599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.819599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720509 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -132.424 Base-Backbone interact. energy: 0.353 local terms energy: -132.601734 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.365 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -483.056800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.470983 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.669 local terms energy: -123.215458 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -467.597084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.363131 (E_RNA) where: Base-Base interactions energy: -345.441 where: short stacking energy: -130.897 Base-Backbone interact. energy: 1.398 local terms energy: -127.319550 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -434.241061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.241061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.047838 (E_RNA) where: Base-Base interactions energy: -324.664 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.424 local terms energy: -111.117289 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941919 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.168 local terms energy: -150.464452 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -563.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661794 (E_RNA) where: Base-Base interactions energy: -402.534 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.058 local terms energy: -161.069384 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.349 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -562.952939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211236 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.006 local terms energy: -153.990563 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -538.446549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627943 (E_RNA) where: Base-Base interactions energy: -388.945 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.012 local terms energy: -149.671028 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -44.216 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -550.154999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418488 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.004 local terms energy: -150.209378 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -516.468958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.468958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.992257 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.885 local terms energy: -139.380888 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -488.295974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.295974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.904064 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -135.916 Base-Backbone interact. energy: 4.205 local terms energy: -121.960085 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -34.288 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -471.635445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577276 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.473 local terms energy: -121.658577 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 1.942 (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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -450.980319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.980319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.444432 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -122.454 Base-Backbone interact. energy: 1.379 local terms energy: -130.204834 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 4.464 (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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -447.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370781 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.214 local terms energy: -112.263285 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -582.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648192 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -164.062772 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -576.382722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497181 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.006 local terms energy: -159.183967 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -558.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980838 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.618 local terms energy: -159.080692 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -45.057 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -567.881487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117414 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.003 local terms energy: -159.332171 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -545.818322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.958830 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.123 local terms energy: -158.886362 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -502.166344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294311 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -139.280 Base-Backbone interact. energy: -1.253 local terms energy: -145.292482 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.128 (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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -489.467340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.467340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061709 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -133.870 Base-Backbone interact. energy: 0.860 local terms energy: -120.527875 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -35.317 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -482.895233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.895233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268185 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -131.211 Base-Backbone interact. energy: -3.213 local terms energy: -121.511757 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.052 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -437.521555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.379400 (E_RNA) where: Base-Base interactions energy: -316.592 where: short stacking energy: -123.525 Base-Backbone interact. energy: 2.592 local terms energy: -130.157860 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -462.488149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.488149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.652073 (E_RNA) where: Base-Base interactions energy: -348.642 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.331 local terms energy: -114.678722 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -35.119 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -577.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200802 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.177 local terms energy: -163.045750 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.033 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -573.118404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280973 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -169.621 Base-Backbone interact. energy: 0.203 local terms energy: -157.627750 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -567.663864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822438 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.283323 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -556.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310426 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.056 local terms energy: -158.207329 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -538.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163270 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.005 local terms energy: -150.699529 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.021 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -491.681104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.681104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415592 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -134.647 Base-Backbone interact. energy: 0.867 local terms energy: -126.076335 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.320 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -482.120096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.287027 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -137.101 Base-Backbone interact. energy: 0.676 local terms energy: -124.370829 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -483.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.612227 (E_RNA) where: Base-Base interactions energy: -357.787 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.332 local terms energy: -128.493071 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -469.041102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.393701 (E_RNA) where: Base-Base interactions energy: -343.332 where: short stacking energy: -130.131 Base-Backbone interact. energy: 2.970 local terms energy: -131.031788 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -411.373483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.373483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479242 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -122.372 Base-Backbone interact. energy: 0.841 local terms energy: -92.199549 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -577.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283694 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.123 local terms energy: -159.906722 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -51.268 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -574.774514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003613 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.714747 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.678 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -560.463359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755469 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.122 local terms energy: -150.046266 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.807 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -544.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774476 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.245 local terms energy: -141.476946 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070779 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.075 local terms energy: -165.124976 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -488.296392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.296392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.273861 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.136 local terms energy: -138.824602 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -485.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.896352 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -134.825 Base-Backbone interact. energy: 0.024 local terms energy: -124.668698 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.722 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -468.912602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.912602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405054 (E_RNA) where: Base-Base interactions energy: -344.735 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.319 local terms energy: -126.351095 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -462.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547778 (E_RNA) where: Base-Base interactions energy: -338.805 where: short stacking energy: -128.922 Base-Backbone interact. energy: 0.388 local terms energy: -126.131355 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -420.035174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.035174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.536999 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.296 local terms energy: -112.425710 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -571.699635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818288 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -160.969 Base-Backbone interact. energy: 0.061 local terms energy: -162.564378 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -565.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234112 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.217 local terms energy: -160.691379 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -555.204079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282777 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.004 local terms energy: -154.036984 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -543.504377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794367 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.017 local terms energy: -160.650014 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.877 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -490.710530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.142860 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -127.007 Base-Backbone interact. energy: 0.121 local terms energy: -129.832813 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.124 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -545.039179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150806 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.578 local terms energy: -156.575969 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -498.634246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462413 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -135.720 Base-Backbone interact. energy: 0.023 local terms energy: -127.195587 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.828 (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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -466.542745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.542745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.204771 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.271 local terms energy: -112.988692 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -31.777 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -439.304202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.104842 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -126.677 Base-Backbone interact. energy: 0.639 local terms energy: -109.385384 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -452.010356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.679856 (E_RNA) where: Base-Base interactions energy: -330.025 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.728 local terms energy: -125.066694 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -583.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321152 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.045 local terms energy: -166.468711 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.302 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -561.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831111 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.049 local terms energy: -149.136339 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -566.443075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538784 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.363725 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -500.889527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945479 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.673 local terms energy: -140.778340 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -546.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124225 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.003 local terms energy: -159.745571 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.832 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -531.732358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.732358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.928726 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.037 local terms energy: -146.882233 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -497.070709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.034729 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.809 local terms energy: -130.069375 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -442.092395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.416514 (E_RNA) where: Base-Base interactions energy: -322.190 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.296 local terms energy: -120.930290 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -31.256 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -445.448040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.685201 (E_RNA) where: Base-Base interactions energy: -330.282 where: short stacking energy: -114.976 Base-Backbone interact. energy: 1.874 local terms energy: -119.277064 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -453.630013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.630013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.356383 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.051 local terms energy: -112.385396 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -32.236 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -582.412101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679987 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.006 local terms energy: -166.294082 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -568.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269619 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.001 local terms energy: -158.725442 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -567.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705807 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.000 local terms energy: -155.660191 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -499.928609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573326 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -134.764 Base-Backbone interact. energy: 0.173 local terms energy: -141.025798 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -538.677139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846832 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.121 local terms energy: -133.880283 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -540.403014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807062 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.284 local terms energy: -151.561166 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -458.802413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.672509 (E_RNA) where: Base-Base interactions energy: -334.510 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.550 local terms energy: -126.612636 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 2.870 (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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -485.985476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.985476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749389 (E_RNA) where: Base-Base interactions energy: -354.917 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.930 local terms energy: -130.901953 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -32.019 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -449.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596087 (E_RNA) where: Base-Base interactions energy: -321.645 where: short stacking energy: -120.131 Base-Backbone interact. energy: -0.339 local terms energy: -133.612307 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -437.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602859 (E_RNA) where: Base-Base interactions energy: -329.215 where: short stacking energy: -128.087 Base-Backbone interact. energy: 1.592 local terms energy: -113.979696 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -589.689213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739086 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.869173 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.034266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076791 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.418 local terms energy: -147.570901 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -560.339254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479386 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.004 local terms energy: -160.960565 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115459 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.045 local terms energy: -153.309753 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -495.034511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836741 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -140.194 Base-Backbone interact. energy: 3.944 local terms energy: -138.593327 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 1.802 (S_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: -540.628569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216876 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.059 local terms energy: -154.885241 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -478.890456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780347 (E_RNA) where: Base-Base interactions energy: -337.659 where: short stacking energy: -129.903 Base-Backbone interact. energy: 0.374 local terms energy: -144.803298 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -474.167878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.766594 (E_RNA) where: Base-Base interactions energy: -351.859 where: short stacking energy: -127.304 Base-Backbone interact. energy: 0.025 local terms energy: -124.932416 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.540 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280683 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -130.677 Base-Backbone interact. energy: 0.050 local terms energy: -123.527081 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -35.248 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -437.658843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.658843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.300089 (E_RNA) where: Base-Base interactions energy: -320.629 where: short stacking energy: -119.802 Base-Backbone interact. energy: -1.283 local terms energy: -121.388496 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -576.908142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280463 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.004 local terms energy: -161.231765 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -574.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062829 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -162.951124 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -560.522126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816107 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.587 local terms energy: -153.791354 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -545.150406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392568 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.004 local terms energy: -157.348804 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.629 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -549.039723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823152 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.248 local terms energy: -155.668278 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.971 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -482.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531334 (E_RNA) where: Base-Base interactions energy: -358.712 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.698 local terms energy: -123.120519 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -490.625884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.288046 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -127.325 Base-Backbone interact. energy: -1.321 local terms energy: -142.061633 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -470.653368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.949460 (E_RNA) where: Base-Base interactions energy: -348.345 where: short stacking energy: -129.319 Base-Backbone interact. energy: 1.113 local terms energy: -125.717575 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 2.296 (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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -492.922440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614527 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -135.199 Base-Backbone interact. energy: 2.046 local terms energy: -120.795416 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -442.552803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.264858 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.827 local terms energy: -111.288316 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 1.712 (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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -579.290871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317711 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.043 local terms energy: -158.752978 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -575.794343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038493 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.125 local terms energy: -156.688381 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -572.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494915 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -151.110872 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -561.040710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292107 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.774813 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.599200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004208 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.319 local terms energy: -158.446413 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -44.706 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -500.699850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.747012 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -137.244 Base-Backbone interact. energy: 0.424 local terms energy: -138.138041 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -464.572603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.341100 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -128.940 Base-Backbone interact. energy: 0.617 local terms energy: -118.113575 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -482.355409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.355409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.950860 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -129.993 Base-Backbone interact. energy: 1.942 local terms energy: -129.018079 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.307 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -458.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725111 (E_RNA) where: Base-Base interactions energy: -342.960 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.421 local terms energy: -116.515099 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.420 (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: 125 Temperature: 1.350000 Total energy: -411.131578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.131578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788685 (E_RNA) where: Base-Base interactions energy: -298.628 where: short stacking energy: -104.328 Base-Backbone interact. energy: 2.397 local terms energy: -119.557310 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -576.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466283 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.352 local terms energy: -162.398294 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -565.792759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123147 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.294 local terms energy: -158.744881 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.342 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -568.939073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185786 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.171311 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -559.904952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714871 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.845805 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -562.382208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397559 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.014 local terms energy: -154.477817 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -496.958074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844820 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -139.981 Base-Backbone interact. energy: -1.914 local terms energy: -138.991337 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 1.887 (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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -498.079916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.609963 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.823 local terms energy: -114.250529 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.530 (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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -455.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734329 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.890 local terms energy: -133.064373 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 6.670 (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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -456.850224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.850224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.004144 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -123.995 Base-Backbone interact. energy: -1.015 local terms energy: -120.625028 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -439.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.135332 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -123.849 Base-Backbone interact. energy: 2.573 local terms energy: -122.930001 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -572.434191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.574890 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.162 local terms energy: -167.120211 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -564.765555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818156 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.118 local terms energy: -149.123793 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.158 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -570.080172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291985 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.012 local terms energy: -157.830488 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -556.168271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293621 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.004 local terms energy: -155.455481 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.160947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315267 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.003 local terms energy: -143.435238 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -514.467102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037248 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -141.861 Base-Backbone interact. energy: 1.515 local terms energy: -132.334223 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -480.036813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.036813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.249326 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.431 local terms energy: -133.407376 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -468.576147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.576147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.967170 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -114.496 Base-Backbone interact. energy: 0.205 local terms energy: -144.208463 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 7.391 (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: 127 Temperature: 1.300000 Total energy: -447.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.678942 (E_RNA) where: Base-Base interactions energy: -339.268 where: short stacking energy: -131.201 Base-Backbone interact. energy: 0.618 local terms energy: -111.029486 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -445.664744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.664744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642081 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.786 local terms energy: -126.495763 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -575.756905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.943452 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.002 local terms energy: -171.806566 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -568.945416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246682 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.489 local terms energy: -167.098183 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -568.438985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799331 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.183 local terms energy: -153.172335 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -556.206647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329373 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.603 local terms energy: -152.849798 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -518.786053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384309 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.873 local terms energy: -139.078884 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -544.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888342 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.164 local terms energy: -161.431835 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -504.655818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.782504 (E_RNA) where: Base-Base interactions energy: -371.788 where: short stacking energy: -140.319 Base-Backbone interact. energy: -1.291 local terms energy: -132.702720 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -476.329612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.489650 (E_RNA) where: Base-Base interactions energy: -339.062 where: short stacking energy: -121.693 Base-Backbone interact. energy: 0.022 local terms energy: -139.375834 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -442.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.725889 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -118.143 Base-Backbone interact. energy: 6.863 local terms energy: -131.466676 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -36.808 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -453.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729334 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.928 local terms energy: -107.587836 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -31.030 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -578.489144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720545 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.107458 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -572.123411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313136 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.738251 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -561.688807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914674 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.160 local terms energy: -151.309932 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -560.610914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679105 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.156 local terms energy: -160.280005 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -514.620306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.620306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983195 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.434 local terms energy: -135.505270 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -40.931 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -542.059654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478696 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.005 local terms energy: -146.221905 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -488.454132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388083 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.053 local terms energy: -126.861374 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -454.620902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.620902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.479944 (E_RNA) where: Base-Base interactions energy: -343.969 where: short stacking energy: -124.816 Base-Backbone interact. energy: 0.758 local terms energy: -115.711818 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -466.395281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.395281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.936008 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.716 local terms energy: -140.026924 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.541 (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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -436.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.015594 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.634 local terms energy: -140.131184 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 7.051 (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: 130 Temperature: 0.900000 Total energy: -578.977043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133220 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.041 local terms energy: -161.428597 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.102 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -567.413946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546050 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.343356 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -557.786789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930725 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.493 local terms energy: -159.905485 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -543.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217390 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -139.966158 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683978 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.311 local terms energy: -154.496225 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.509 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -507.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873924 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.932 local terms energy: -137.731044 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -483.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647206 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -124.678 Base-Backbone interact. energy: -1.328 local terms energy: -129.113593 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -34.217 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -450.060096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.556396 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -124.443 Base-Backbone interact. energy: 0.756 local terms energy: -139.477636 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -422.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.789808 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.518 local terms energy: -125.405742 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -450.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819355 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -119.653 Base-Backbone interact. energy: 2.107 local terms energy: -136.078862 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -582.128153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180086 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.852853 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -562.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258305 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.009 local terms energy: -157.207343 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -564.773268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846661 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.310 local terms energy: -162.495717 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -552.708113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873731 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.013 local terms energy: -147.999724 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -556.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302230 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.672 local terms energy: -163.562980 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -49.134 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -494.056412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.056412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435072 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -130.878 Base-Backbone interact. energy: -1.208 local terms energy: -134.356651 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -37.262 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -493.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630931 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.227 local terms energy: -133.515320 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -30.632 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -441.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.058073 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -117.666 Base-Backbone interact. energy: -1.083 local terms energy: -114.380242 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 2.157 (S_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: 131 Temperature: 1.300000 Total energy: -453.669058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.669058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.175044 (E_RNA) where: Base-Base interactions energy: -331.228 where: short stacking energy: -130.612 Base-Backbone interact. energy: 0.862 local terms energy: -128.275206 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -456.065109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827869 (E_RNA) where: Base-Base interactions energy: -332.409 where: short stacking energy: -122.355 Base-Backbone interact. energy: -1.621 local terms energy: -122.798237 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -592.948865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343260 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.881665 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.273 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -567.270694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664449 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.001 local terms energy: -162.327270 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.394 (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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -564.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246512 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -154.673 Base-Backbone interact. energy: 0.708 local terms energy: -155.485570 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.445 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -551.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769392 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.764 local terms energy: -159.513257 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -549.596168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174374 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -155.642 Base-Backbone interact. energy: 0.246 local terms energy: -149.285358 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -50.284 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -489.782431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.811246 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.373 local terms energy: -126.409742 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -471.976429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.074823 (E_RNA) where: Base-Base interactions energy: -338.123 where: short stacking energy: -132.169 Base-Backbone interact. energy: -1.820 local terms energy: -134.131449 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -455.873891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.873891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.879612 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.204 local terms energy: -136.515472 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -458.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715552 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.962 local terms energy: -122.635486 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -457.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.258828 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -122.198 Base-Backbone interact. energy: -1.578 local terms energy: -113.047884 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -582.157867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724993 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.031 local terms energy: -170.816290 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -569.578417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752045 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.584 local terms energy: -153.529323 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -567.660255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882257 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.005 local terms energy: -166.106036 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -563.576999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718780 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.002 local terms energy: -158.772380 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.142 (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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -550.919528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330878 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.301 local terms energy: -158.142074 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -511.414778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.414778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811549 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -136.277 Base-Backbone interact. energy: 1.571 local terms energy: -144.490668 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -496.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762291 (E_RNA) where: Base-Base interactions energy: -365.652 where: short stacking energy: -138.594 Base-Backbone interact. energy: 2.190 local terms energy: -134.299695 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -464.769567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.769567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992861 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -131.734 Base-Backbone interact. energy: 1.384 local terms energy: -126.616477 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.272 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -433.227699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.227699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.062684 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -115.305 Base-Backbone interact. energy: 0.912 local terms energy: -108.288096 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -452.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.777675 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.852 local terms energy: -120.492455 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -574.980383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309124 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.007 local terms energy: -160.798373 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -581.888147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032116 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.280 local terms energy: -171.113233 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -566.044665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159517 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -163.351 Base-Backbone interact. energy: 0.508 local terms energy: -155.755004 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -552.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291410 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.002 local terms energy: -160.891480 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -549.862008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.862008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704816 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.245 local terms energy: -154.789902 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -494.176342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.607132 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.199 local terms energy: -129.742376 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -31.485 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -506.912339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680862 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -146.036 Base-Backbone interact. energy: -2.555 local terms energy: -136.302339 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -446.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.346570 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -123.003 Base-Backbone interact. energy: 1.205 local terms energy: -129.052736 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -458.328453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.328453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593839 (E_RNA) where: Base-Base interactions energy: -321.703 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.349 local terms energy: -139.165167 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -434.239945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.533117 (E_RNA) where: Base-Base interactions energy: -316.124 where: short stacking energy: -116.368 Base-Backbone interact. energy: 1.450 local terms energy: -122.859276 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -33.498 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -581.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701576 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.006 local terms energy: -168.359631 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -567.609582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954771 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -162.604775 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -558.571304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279643 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.169 local terms energy: -158.673459 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.167822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336840 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.010 local terms energy: -160.074046 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.046482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200958 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.008 local terms energy: -155.463794 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -505.926898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011286 (E_RNA) where: Base-Base interactions energy: -369.736 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.635 local terms energy: -137.640005 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -36.626 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -484.379536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029542 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -129.651 Base-Backbone interact. energy: 1.396 local terms energy: -126.364367 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.561 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -480.018613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451417 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.310 local terms energy: -129.662032 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -461.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276241 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -125.151 Base-Backbone interact. energy: 4.090 local terms energy: -122.901714 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -428.602953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.602953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.024655 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -113.176 Base-Backbone interact. energy: 0.198 local terms energy: -114.024672 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 2.422 (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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -583.821508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131913 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.173 local terms energy: -168.706166 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -570.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571206 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.158 local terms energy: -167.825315 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -567.182427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515295 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.009 local terms energy: -161.092982 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -542.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008053 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.004 local terms energy: -146.929243 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.921 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -510.294823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500662 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -135.850 Base-Backbone interact. energy: -1.746 local terms energy: -132.196864 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -35.980 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -528.903635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146228 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.006 local terms energy: -141.734789 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -44.476 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -466.155686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.155686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.667601 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -122.626 Base-Backbone interact. energy: 0.707 local terms energy: -132.637819 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -29.688 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -445.985865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598972 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.076 local terms energy: -114.142088 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -440.411821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.411821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959585 (E_RNA) where: Base-Base interactions energy: -315.722 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.241 local terms energy: -125.996617 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -474.248858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.248858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.053977 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -133.088 Base-Backbone interact. energy: -1.055 local terms energy: -118.930413 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -573.707762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178086 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -169.704 Base-Backbone interact. energy: 0.123 local terms energy: -159.670396 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -51.407 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -564.019262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239026 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.002 local terms energy: -147.434720 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -48.636 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: 137 Temperature: 1.000000 Total energy: -570.047671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352413 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.256 local terms energy: -159.103723 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -524.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216673 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -148.558 Base-Backbone interact. energy: 0.836 local terms energy: -139.135165 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.009 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -532.192565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.192565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718313 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.100 local terms energy: -150.881493 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -520.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314707 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.045 local terms energy: -135.243061 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -42.844 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -479.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.943463 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -121.920 Base-Backbone interact. energy: 0.588 local terms energy: -130.710552 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -458.601741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.601741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012180 (E_RNA) where: Base-Base interactions energy: -331.454 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.975 local terms energy: -127.582991 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 1.410 (S_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: 137 Temperature: 1.300000 Total energy: -451.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.794889 (E_RNA) where: Base-Base interactions energy: -342.071 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.035 local terms energy: -110.954722 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -467.946767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.946767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.908176 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -125.558 Base-Backbone interact. energy: -1.192 local terms energy: -129.065824 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -572.597261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264066 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -167.002 Base-Backbone interact. energy: 0.099 local terms energy: -161.624884 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -554.948550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.948550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411468 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.088 local terms energy: -158.188689 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -566.237858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875632 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.003 local terms energy: -162.882004 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.260 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -531.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344944 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.953 local terms energy: -149.912888 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -538.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745090 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.019 local terms energy: -144.907064 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -535.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502104 (E_RNA) where: Base-Base interactions energy: -390.201 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.010 local terms energy: -145.290992 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -45.521 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -482.872852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.067160 (E_RNA) where: Base-Base interactions energy: -361.924 where: short stacking energy: -131.823 Base-Backbone interact. energy: 0.528 local terms energy: -122.670390 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.194 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -477.688205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.688205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368378 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -127.513 Base-Backbone interact. energy: -1.485 local terms energy: -135.459221 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -467.479608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.467164 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -134.208 Base-Backbone interact. energy: 2.391 local terms energy: -121.802501 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -34.684 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: 138 Temperature: 1.350000 Total energy: -453.444000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.444000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.745742 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -127.627 Base-Backbone interact. energy: -1.163 local terms energy: -133.932967 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -577.355655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417830 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.576 local terms energy: -168.696659 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -570.528719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581081 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.013 local terms energy: -165.808268 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -563.097876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381577 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.011 local terms energy: -161.881917 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -553.525072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891870 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.031 local terms energy: -145.049349 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -526.273217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.273217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515058 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -146.124 Base-Backbone interact. energy: 3.902 local terms energy: -148.845068 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.626 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -535.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022739 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.610 local terms energy: -142.061077 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -508.733438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.733438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.380832 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -133.448 Base-Backbone interact. energy: 2.247 local terms energy: -139.016917 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.717 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -488.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603491 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -131.071 Base-Backbone interact. energy: 0.082 local terms energy: -130.558238 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -457.956724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.956724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458948 (E_RNA) where: Base-Base interactions energy: -348.028 where: short stacking energy: -132.460 Base-Backbone interact. energy: -0.160 local terms energy: -112.270442 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -434.787007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.787007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216359 (E_RNA) where: Base-Base interactions energy: -311.656 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.966 local terms energy: -131.708634 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -568.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968448 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.010 local terms energy: -159.575651 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.567 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -565.957460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349149 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.586479 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -565.317355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063420 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.002 local terms energy: -157.300164 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -50.333 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -547.041443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154741 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.286 local terms energy: -150.081241 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -532.616287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432310 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.003 local terms energy: -152.197236 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -48.630 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -522.058172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559781 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -141.091 Base-Backbone interact. energy: 0.488 local terms energy: -143.412661 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -519.671058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.280038 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -137.082 Base-Backbone interact. energy: 0.154 local terms energy: -154.378269 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -484.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519722 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -138.680 Base-Backbone interact. energy: 1.609 local terms energy: -129.533836 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -445.139693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.139693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384881 (E_RNA) where: Base-Base interactions energy: -335.890 where: short stacking energy: -127.336 Base-Backbone interact. energy: 0.907 local terms energy: -111.401948 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -32.481 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -425.285347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.285347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.601563 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -116.067 Base-Backbone interact. energy: 0.462 local terms energy: -113.882425 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -572.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744564 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.242 local terms energy: -165.772729 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -574.994740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090413 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.002 local terms energy: -162.066741 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -564.987511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285760 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.022 local terms energy: -162.055927 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -559.891926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.891926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015643 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.216 local terms energy: -154.213609 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -536.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873249 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.004 local terms energy: -143.366155 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -506.597372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837498 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -135.986 Base-Backbone interact. energy: 0.609 local terms energy: -134.703249 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -34.038 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -508.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.978878 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -135.574 Base-Backbone interact. energy: 1.714 local terms energy: -139.609559 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -445.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230910 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -120.188 Base-Backbone interact. energy: 0.232 local terms energy: -126.051817 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -466.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.952331 (E_RNA) where: Base-Base interactions energy: -351.949 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.881 local terms energy: -115.122739 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -31.621 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -454.475322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.475322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376716 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -128.305 Base-Backbone interact. energy: 3.443 local terms energy: -124.630050 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -584.638635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716029 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.278 local terms energy: -164.975593 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -581.292262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539862 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -167.328446 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -569.832879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112392 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.699 local terms energy: -158.299045 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -548.812284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928944 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.059 local terms energy: -150.593384 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -533.144887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.058103 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.082 local terms energy: -152.588816 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -43.017 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -499.505102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.505102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042516 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -138.969 Base-Backbone interact. energy: 0.250 local terms energy: -135.050176 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -38.955 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -515.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201391 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -135.723 Base-Backbone interact. energy: -2.444 local terms energy: -156.216738 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -443.629414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.629414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.986967 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.350 local terms energy: -124.999016 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -447.249202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.811256 (E_RNA) where: Base-Base interactions energy: -314.870 where: short stacking energy: -121.690 Base-Backbone interact. energy: 0.093 local terms energy: -136.034532 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -35.400 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -482.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.701624 (E_RNA) where: Base-Base interactions energy: -359.050 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.532 local terms energy: -123.423686 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -565.767440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853771 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.005 local terms energy: -165.414614 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -571.319108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737509 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.108 local terms energy: -162.791605 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.577 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -571.401189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938626 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.003 local terms energy: -163.928267 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -540.608558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700256 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.062 local terms energy: -142.361674 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.131 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -539.488420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.488420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725869 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.132 local terms energy: -152.968790 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -492.360980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855516 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -130.705 Base-Backbone interact. energy: 7.259 local terms energy: -129.953578 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -494.757731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930147 (E_RNA) where: Base-Base interactions energy: -354.173 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.861 local terms energy: -142.896481 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -460.685119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.685119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767482 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.653 local terms energy: -126.511073 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 4.082 (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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -445.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.477722 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.183 local terms energy: -122.981199 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 3.241 (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: 143 Temperature: 1.350000 Total energy: -450.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.622349 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -121.860 Base-Backbone interact. energy: -1.800 local terms energy: -118.561773 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -583.966353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236409 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -166.115 Base-Backbone interact. energy: 0.641 local terms energy: -164.810591 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -564.357976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632848 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.093022 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.735 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -561.153948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.153948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506196 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -155.099438 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -557.208122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321578 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.409 local terms energy: -147.142729 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -541.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849707 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.025 local terms energy: -147.444168 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -506.449762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.449762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045644 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -139.142 Base-Backbone interact. energy: -1.842 local terms energy: -137.389831 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -497.929028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072167 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -139.099 Base-Backbone interact. energy: 0.766 local terms energy: -122.384125 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -477.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714505 (E_RNA) where: Base-Base interactions energy: -341.827 where: short stacking energy: -131.018 Base-Backbone interact. energy: 0.215 local terms energy: -138.426128 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -471.624360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967111 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -121.073 Base-Backbone interact. energy: 1.569 local terms energy: -119.105906 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -433.275579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.275579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.176148 (E_RNA) where: Base-Base interactions energy: -316.341 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.624 local terms energy: -122.211223 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -575.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058354 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.002 local terms energy: -169.502253 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -563.526493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581949 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.003 local terms energy: -162.716056 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -564.168668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489073 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.131 local terms energy: -159.204117 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.718 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -543.867512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.967858 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.012 local terms energy: -150.153893 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -552.489777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852109 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.015 local terms energy: -148.458412 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -500.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.493858 (E_RNA) where: Base-Base interactions energy: -371.705 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.362 local terms energy: -129.427412 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.238 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -471.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.914489 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -135.850 Base-Backbone interact. energy: -1.397 local terms energy: -118.317664 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -37.226 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -474.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760512 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -130.140 Base-Backbone interact. energy: 1.135 local terms energy: -119.739868 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -453.998787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.113397 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -118.232 Base-Backbone interact. energy: 0.744 local terms energy: -120.989599 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -426.189137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.935666 (E_RNA) where: Base-Base interactions energy: -303.019 where: short stacking energy: -104.254 Base-Backbone interact. energy: 0.987 local terms energy: -126.903581 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -577.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516257 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.163 local terms energy: -158.539110 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.411 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -578.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590496 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.738 local terms energy: -162.147440 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -541.597131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769532 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.013 local terms energy: -145.827417 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -554.825893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137846 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.765 local terms energy: -143.330175 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -541.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098176 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.576 local terms energy: -150.757870 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.285 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -496.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.975454 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -136.346 Base-Backbone interact. energy: 2.306 local terms energy: -127.292558 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -467.657687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.657687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.453092 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.943 local terms energy: -121.913117 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -456.359892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.327011 (E_RNA) where: Base-Base interactions energy: -325.389 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.613 local terms energy: -132.325307 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 2.967 (S_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: 146 Temperature: 1.300000 Total energy: -483.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044328 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -126.208 Base-Backbone interact. energy: 1.444 local terms energy: -145.998029 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -418.158307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.158307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.426347 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.094 local terms energy: -109.648787 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 7.268 (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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -573.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200874 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.604 local terms energy: -158.795366 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -576.565423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687847 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.412 local terms energy: -158.428750 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.751 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -550.300377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709666 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.320 local terms energy: -151.752681 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -557.794523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.887636 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.002 local terms energy: -154.837307 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.235 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -550.070149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223056 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.005 local terms energy: -151.725393 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -482.573299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.573299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.913943 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.140 local terms energy: -121.240982 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -510.719615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.799705 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -144.762 Base-Backbone interact. energy: 1.735 local terms energy: -138.561164 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -464.145606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.145606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512954 (E_RNA) where: Base-Base interactions energy: -344.874 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.457 local terms energy: -121.181946 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -27.828 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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -462.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.853063 (E_RNA) where: Base-Base interactions energy: -337.918 where: short stacking energy: -124.112 Base-Backbone interact. energy: 5.782 local terms energy: -131.933175 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -411.347277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.347277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.338343 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -113.046 Base-Backbone interact. energy: 0.511 local terms energy: -103.354023 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -589.870064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003747 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.002 local terms energy: -174.960322 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.753 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -574.500061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839785 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.003 local terms energy: -163.539318 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -566.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610763 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.246 local terms energy: -160.344105 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044127 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.290 local terms energy: -162.219136 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -549.293721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752964 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.411 local terms energy: -158.676305 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.179 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -504.216960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754626 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.322 local terms energy: -133.430846 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.149 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -487.101451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.367487 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -128.097 Base-Backbone interact. energy: 0.760 local terms energy: -129.985736 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -460.924808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.620842 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.092 local terms energy: -133.753504 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -476.411230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.411230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156016 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -125.757 Base-Backbone interact. energy: 2.728 local terms energy: -134.176870 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -426.020294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.020294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.810342 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -119.366 Base-Backbone interact. energy: 0.821 local terms energy: -130.671721 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -571.614175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724400 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.300 local terms energy: -153.328547 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -567.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998244 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -160.765 Base-Backbone interact. energy: 0.642 local terms energy: -159.794132 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -562.526220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886315 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.002 local terms energy: -152.805485 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -557.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493672 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.366 local terms energy: -156.247920 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -553.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086901 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.260 local terms energy: -155.590691 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -486.246048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.246048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782919 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.702 local terms energy: -113.908247 where: bonds (distance) C4'-P energy: -4.677 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -35.659 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -503.081724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361579 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.502 local terms energy: -118.598814 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -475.624332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051310 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -139.164 Base-Backbone interact. energy: -1.053 local terms energy: -126.687358 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -460.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.692951 (E_RNA) where: Base-Base interactions energy: -338.008 where: short stacking energy: -121.821 Base-Backbone interact. energy: 1.403 local terms energy: -125.087755 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -401.628591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.628591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294955 (E_RNA) where: Base-Base interactions energy: -286.883 where: short stacking energy: -102.186 Base-Backbone interact. energy: 1.523 local terms energy: -121.935292 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -575.128970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171467 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.153 local terms energy: -162.549619 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -575.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495110 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.071 local terms energy: -160.055601 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -559.676148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889679 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.003 local terms energy: -157.022085 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -549.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680070 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.001 local terms energy: -152.402443 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -562.110364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143177 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.827 local terms energy: -162.888820 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -499.511483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116891 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -139.726 Base-Backbone interact. energy: -1.550 local terms energy: -137.050508 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.380 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -485.641809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.425070 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -144.777 Base-Backbone interact. energy: 4.459 local terms energy: -125.515036 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -481.731279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.529119 (E_RNA) where: Base-Base interactions energy: -354.855 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.798 local terms energy: -127.057864 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -461.010633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238745 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -123.340 Base-Backbone interact. energy: 0.512 local terms energy: -128.062220 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -408.084028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282055 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -108.648 Base-Backbone interact. energy: 0.513 local terms energy: -117.484968 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -570.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812186 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.712 local terms energy: -167.181392 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -572.571365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261856 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.297 local terms energy: -163.720046 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -571.314211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362071 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.017 local terms energy: -156.035936 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.048 (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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -560.446981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.567706 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.004 local terms energy: -154.005045 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -540.552083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739527 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.229 local terms energy: -151.847320 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -498.505416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048621 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.951 local terms energy: -142.635932 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -477.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.976642 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -127.340 Base-Backbone interact. energy: 0.267 local terms energy: -134.283962 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -469.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165448 (E_RNA) where: Base-Base interactions energy: -340.722 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.685 local terms energy: -129.758174 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -33.719 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -489.477796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.122402 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.610 local terms energy: -121.878418 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -419.718331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.718331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.365435 (E_RNA) where: Base-Base interactions energy: -319.384 where: short stacking energy: -114.987 Base-Backbone interact. energy: 1.039 local terms energy: -103.020098 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -27.474 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -577.427484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545900 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -160.331 Base-Backbone interact. energy: 0.494 local terms energy: -165.651872 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -576.262414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312407 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.004 local terms energy: -165.027199 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -548.060853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740211 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.022 local terms energy: -148.130441 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -548.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440549 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.006 local terms energy: -153.778633 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -543.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794482 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.114 local terms energy: -151.196159 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -501.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.170255 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -142.283 Base-Backbone interact. energy: 3.312 local terms energy: -146.010335 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -493.042707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640524 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.315 local terms energy: -128.167691 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -476.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470694 (E_RNA) where: Base-Base interactions energy: -342.516 where: short stacking energy: -128.318 Base-Backbone interact. energy: 0.139 local terms energy: -137.094475 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. 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: -460.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.173026 (E_RNA) where: Base-Base interactions energy: -341.357 where: short stacking energy: -130.890 Base-Backbone interact. energy: 0.052 local terms energy: -123.868193 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -452.861597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.942989 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -134.491 Base-Backbone interact. energy: 1.418 local terms energy: -121.752270 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 2.081 (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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -573.116961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497756 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.575 local terms energy: -164.241439 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -573.678620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781064 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.030 local terms energy: -164.217414 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.613 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -559.251434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908057 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.262 local terms energy: -155.371466 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -535.634943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.177072 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.012 local terms energy: -150.035638 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -45.323 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -533.291310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421981 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.404 local terms energy: -141.925914 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -502.843738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.843738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225359 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.405 local terms energy: -139.681103 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -35.743 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -488.234460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.234460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.105492 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.067 local terms energy: -136.535719 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -457.313910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.313910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994822 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.276 local terms energy: -128.219958 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -449.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586681 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.891 local terms energy: -129.827438 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -27.229 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: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -451.365163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.365163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.638257 (E_RNA) where: Base-Base interactions energy: -338.711 where: short stacking energy: -129.647 Base-Backbone interact. energy: 0.154 local terms energy: -121.081763 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -584.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922548 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.009 local terms energy: -158.777904 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.674 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -577.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511944 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.975025 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -564.834976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057227 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.045 local terms energy: -153.898778 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -555.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103419 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.024 local terms energy: -160.003397 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -548.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497900 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.071 local terms energy: -154.556390 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -508.495488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045385 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.052 local terms energy: -139.435260 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -465.191182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.733725 (E_RNA) where: Base-Base interactions energy: -347.564 where: short stacking energy: -128.834 Base-Backbone interact. energy: 0.846 local terms energy: -119.015980 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -472.438710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996630 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -127.160 Base-Backbone interact. energy: 0.332 local terms energy: -121.213443 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.277 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -450.559489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922655 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.030 local terms energy: -136.144234 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.363 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -439.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.382228 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.427 local terms energy: -115.375155 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.969486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261444 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.214 local terms energy: -156.921344 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -569.728538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266399 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.001 local terms energy: -168.282898 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -553.748537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147632 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.009 local terms energy: -151.856326 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -551.617542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678243 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.013 local terms energy: -144.589266 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -546.371026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555329 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -146.276 Base-Backbone interact. energy: 1.031 local terms energy: -158.012487 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -504.593049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192049 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -136.349 Base-Backbone interact. energy: 0.124 local terms energy: -129.379803 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -33.871 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -473.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519900 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.270 local terms energy: -128.214023 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 2.573 (S_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: -499.857044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.857044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993100 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.125 local terms energy: -138.855307 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -460.914539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.898998 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.131 local terms energy: -118.052079 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -451.323218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.323218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.969663 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -115.558 Base-Backbone interact. energy: 1.152 local terms energy: -122.121408 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -571.962065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266613 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.005 local terms energy: -159.001447 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -48.636 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -579.127229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.127229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237360 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.005 local terms energy: -166.455382 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.024 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -552.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999423 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -157.464 Base-Backbone interact. energy: -1.215 local terms energy: -155.335512 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -550.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973058 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.262 local terms energy: -160.235913 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -558.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202841 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.475577 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.900 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -490.552033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974798 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.233 local terms energy: -136.399488 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -484.268265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.086221 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.612 local terms energy: -131.953671 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -466.172470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.172470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.487469 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.482 local terms energy: -126.825806 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 2.315 (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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -462.963912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.322395 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -128.849 Base-Backbone interact. energy: 2.162 local terms energy: -118.808849 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 2.358 (S_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: 156 Temperature: 1.350000 Total energy: -443.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.066146 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.436 local terms energy: -119.857139 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. 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: -573.015270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270834 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.003 local terms energy: -158.081151 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.374 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -568.683422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038810 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.572010 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.473 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -557.544144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913356 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.045 local terms energy: -153.342919 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -551.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291102 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.004 local terms energy: -155.516340 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -47.579 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -537.905533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.137056 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.006 local terms energy: -145.982778 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -502.127927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.127927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816886 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.095 local terms energy: -128.887821 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -470.641326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.496432 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -125.537 Base-Backbone interact. energy: 0.031 local terms energy: -138.140939 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -485.043803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.043803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.429798 (E_RNA) where: Base-Base interactions energy: -359.175 where: short stacking energy: -127.540 Base-Backbone interact. energy: 0.234 local terms energy: -128.489424 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -469.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.139527 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.103 local terms energy: -128.410727 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -437.636838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.636838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.398284 (E_RNA) where: Base-Base interactions energy: -320.385 where: short stacking energy: -116.836 Base-Backbone interact. energy: 0.797 local terms energy: -118.810517 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -31.208 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -573.731573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992389 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.122 local terms energy: -158.357592 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.820 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: 158 Temperature: 0.950000 Total energy: -552.820806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001069 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.289 local terms energy: -158.093084 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -567.627303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887337 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.005 local terms energy: -161.813530 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.846 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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -554.082176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639951 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.031 local terms energy: -155.024547 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.558 (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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -502.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516244 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.631 local terms energy: -128.431260 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -525.173615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370023 (E_RNA) where: Base-Base interactions energy: -379.820 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.014 local terms energy: -145.775966 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -490.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887097 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -141.757 Base-Backbone interact. energy: 0.718 local terms energy: -129.807561 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 5.240 (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: 158 Temperature: 1.250000 Total energy: -457.944921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.944921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.558591 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -129.467 Base-Backbone interact. energy: 2.472 local terms energy: -116.637359 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -444.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.962024 (E_RNA) where: Base-Base interactions energy: -334.429 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.561 local terms energy: -109.972039 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -31.317 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -457.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540715 (E_RNA) where: Base-Base interactions energy: -334.069 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.668 local terms energy: -124.804120 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -36.103 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -581.866020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887758 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.254 local terms energy: -167.957991 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.476 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -576.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100628 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.170 local terms energy: -160.712404 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -555.565566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874987 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.141 local terms energy: -158.523370 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891892 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -154.672 Base-Backbone interact. energy: 0.351 local terms energy: -153.710431 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -513.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379286 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -148.963 Base-Backbone interact. energy: 1.253 local terms energy: -127.070346 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.514871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777043 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.005 local terms energy: -145.991839 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.968812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.382324 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.375 local terms energy: -142.058951 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -464.129249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.129249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.432224 (E_RNA) where: Base-Base interactions energy: -330.336 where: short stacking energy: -125.897 Base-Backbone interact. energy: 0.071 local terms energy: -138.167401 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -443.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326149 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -116.456 Base-Backbone interact. energy: 1.801 local terms energy: -127.325439 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -456.318260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.318260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679071 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.347 local terms energy: -120.792843 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -573.159876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455353 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.296 local terms energy: -161.233225 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -562.776871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.776871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062120 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.280 local terms energy: -161.526888 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -564.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666441 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.284 local terms energy: -162.596018 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -569.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179961 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.480720 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.584 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -535.500563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121092 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.828 local terms energy: -143.381914 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -496.462401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.611444 (E_RNA) where: Base-Base interactions energy: -362.274 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.527 local terms energy: -135.870562 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -480.851300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586340 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -124.927 Base-Backbone interact. energy: 0.357 local terms energy: -135.227118 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -34.164 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -482.191783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.191783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.107995 (E_RNA) where: Base-Base interactions energy: -344.897 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.686 local terms energy: -140.525261 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -473.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.779307 (E_RNA) where: Base-Base interactions energy: -363.315 where: short stacking energy: -132.659 Base-Backbone interact. energy: 0.099 local terms energy: -110.564172 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -412.950940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.950940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.855530 (E_RNA) where: Base-Base interactions energy: -309.048 where: short stacking energy: -108.356 Base-Backbone interact. energy: 1.776 local terms energy: -110.583498 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -570.062762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087186 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.304 local terms energy: -161.893643 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -571.361187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487919 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.004 local terms energy: -162.228677 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -561.537154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784531 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.016 local terms energy: -161.068299 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -553.423452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152856 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.003 local terms energy: -153.810658 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.663 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -545.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275765 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.021 local terms energy: -153.013483 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.471 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -487.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.834522 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -134.812 Base-Backbone interact. energy: 2.503 local terms energy: -135.094502 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -34.517 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -487.478544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149268 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.070 local terms energy: -124.276585 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -483.967041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.967041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967041 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -128.953 Base-Backbone interact. energy: 3.177 local terms energy: -125.820080 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -444.685142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.685142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744299 (E_RNA) where: Base-Base interactions energy: -326.581 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.627 local terms energy: -118.537251 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -31.650 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -407.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.031983 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -108.409 Base-Backbone interact. energy: 0.351 local terms energy: -105.093063 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -578.883273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324010 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -161.814 Base-Backbone interact. energy: 0.334 local terms energy: -167.774745 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -561.589536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766592 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.024 local terms energy: -163.005804 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -557.494896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875546 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.512 local terms energy: -158.779106 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -550.523761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011397 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.042 local terms energy: -145.315126 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.578 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -554.658782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.977101 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.450962 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -473.133171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606940 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -124.564 Base-Backbone interact. energy: 2.194 local terms energy: -119.098479 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -28.298 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: 162 Temperature: 1.200000 Total energy: -475.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.921315 (E_RNA) where: Base-Base interactions energy: -345.159 where: short stacking energy: -127.079 Base-Backbone interact. energy: 6.001 local terms energy: -137.763677 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -33.953 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -459.354963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.354963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.409525 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -125.498 Base-Backbone interact. energy: 2.196 local terms energy: -122.655102 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -29.940 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -445.159723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.159723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.232250 (E_RNA) where: Base-Base interactions energy: -333.839 where: short stacking energy: -128.970 Base-Backbone interact. energy: 1.216 local terms energy: -124.960851 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -402.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.148978 (E_RNA) where: Base-Base interactions energy: -303.914 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.552 local terms energy: -103.682702 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -583.813302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084930 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.002 local terms energy: -162.398261 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.888 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -552.087739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.087739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305906 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.026 local terms energy: -152.440990 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -44.742 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -558.061517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310760 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.009 local terms energy: -162.543438 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.249 (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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -561.593235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695677 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.181018 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.404 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -556.315223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691448 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.003 local terms energy: -154.592900 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.570 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -481.383130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.383130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.089552 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.283 local terms energy: -118.248442 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -468.591109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.591109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248276 (E_RNA) where: Base-Base interactions energy: -336.023 where: short stacking energy: -125.023 Base-Backbone interact. energy: 2.486 local terms energy: -136.711530 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 1.657 (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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -456.102140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.102140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669356 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -132.554 Base-Backbone interact. energy: 0.463 local terms energy: -116.161973 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -468.890749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.890749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475086 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -134.774 Base-Backbone interact. energy: 1.244 local terms energy: -128.980908 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -394.791879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.791879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.077648 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -106.614 Base-Backbone interact. energy: 0.056 local terms energy: -109.858858 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -580.390459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582958 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.007 local terms energy: -161.089414 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -558.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041031 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.004 local terms energy: -157.280468 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -568.601383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010309 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.004 local terms energy: -164.734743 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -559.913302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048442 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.003 local terms energy: -144.521027 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -548.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396688 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.042 local terms energy: -162.114490 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -46.695 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -485.736552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.541323 (E_RNA) where: Base-Base interactions energy: -348.185 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.559 local terms energy: -137.797188 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -478.545298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.545298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937827 (E_RNA) where: Base-Base interactions energy: -351.378 where: short stacking energy: -127.205 Base-Backbone interact. energy: -1.003 local terms energy: -128.066978 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -475.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.066343 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -121.461 Base-Backbone interact. energy: 2.043 local terms energy: -132.616065 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -453.407448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.871853 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -134.536 Base-Backbone interact. energy: -1.373 local terms energy: -106.661916 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -382.863884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.863884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.665795 (E_RNA) where: Base-Base interactions energy: -278.772 where: short stacking energy: -105.775 Base-Backbone interact. energy: 2.784 local terms energy: -124.678234 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -575.787434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935379 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.993086 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -48.514 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -566.392091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600196 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.004 local terms energy: -156.294886 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -555.666191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715767 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -148.899341 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -49.902 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -570.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186942 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.502590 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.320 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -549.002237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249075 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.007 local terms energy: -141.023038 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.399 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -488.984536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840485 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -136.030 Base-Backbone interact. energy: -0.807 local terms energy: -130.694415 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -36.737 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -462.496807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.116550 (E_RNA) where: Base-Base interactions energy: -332.601 where: short stacking energy: -118.294 Base-Backbone interact. energy: 0.607 local terms energy: -131.122130 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -32.819 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -469.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.027991 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -123.335 Base-Backbone interact. energy: 1.030 local terms energy: -123.610863 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.285 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -485.266833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.266833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072370 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -139.087 Base-Backbone interact. energy: 0.852 local terms energy: -129.777677 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.645 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -375.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451546 (E_RNA) where: Base-Base interactions energy: -275.243 where: short stacking energy: -108.918 Base-Backbone interact. energy: 1.286 local terms energy: -111.493791 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -576.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331230 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.011 local terms energy: -165.678629 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.151 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -569.201401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719369 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.014 local terms energy: -163.740751 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.202 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -567.356622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820701 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.068 local terms energy: -165.265375 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -46.227 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -553.446451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137190 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.024 local terms energy: -151.621708 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.326 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -547.172933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659057 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -153.110959 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -46.748 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -472.140171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.191127 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.301 local terms energy: -129.843445 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -35.916 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -456.831336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.695476 (E_RNA) where: Base-Base interactions energy: -334.231 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.109 local terms energy: -123.355607 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -30.147 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -464.848177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042822 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -127.559 Base-Backbone interact. energy: 3.000 local terms energy: -120.225081 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -470.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272574 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -129.121 Base-Backbone interact. energy: -1.590 local terms energy: -134.123421 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -372.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131695 (E_RNA) where: Base-Base interactions energy: -281.208 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.985 local terms energy: -100.938599 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -575.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570579 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.002 local terms energy: -165.920016 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -575.724750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776026 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.003 local terms energy: -162.264938 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -563.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048131 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.004 local terms energy: -163.060851 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -558.098221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325286 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.000 local terms energy: -154.538117 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -556.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.892931 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.172 local terms energy: -153.324593 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.290 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -473.888410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.685750 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -130.726 Base-Backbone interact. energy: 3.154 local terms energy: -124.311743 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -31.875 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -471.837886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.837886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.879171 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -127.771 Base-Backbone interact. energy: 2.753 local terms energy: -129.556166 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -451.374254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.004654 (E_RNA) where: Base-Base interactions energy: -348.416 where: short stacking energy: -125.753 Base-Backbone interact. energy: 0.486 local terms energy: -107.289042 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -456.112619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.798522 (E_RNA) where: Base-Base interactions energy: -336.984 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.465 local terms energy: -121.349015 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.686 (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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -385.358412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.358412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703555 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -108.774 Base-Backbone interact. energy: 2.896 local terms energy: -105.367434 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -28.491 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -579.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881344 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.122 local terms energy: -169.676337 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -569.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095860 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.005 local terms energy: -161.141266 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.249 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: 168 Temperature: 1.000000 Total energy: -565.469604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502496 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.056 local terms energy: -147.790586 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -553.760142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175969 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.002 local terms energy: -154.368206 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -546.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.988264 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.588 local terms energy: -153.615780 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -471.141277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.141277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865740 (E_RNA) where: Base-Base interactions energy: -347.001 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.027 local terms energy: -128.837479 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -476.144464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.144464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455658 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -131.683 Base-Backbone interact. energy: 2.419 local terms energy: -133.985456 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -34.876 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -444.908195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.908195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468334 (E_RNA) where: Base-Base interactions energy: -332.056 where: short stacking energy: -120.500 Base-Backbone interact. energy: -1.432 local terms energy: -114.980701 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 3.560 (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: 168 Temperature: 1.300000 Total energy: -458.761296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.761296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.364536 (E_RNA) where: Base-Base interactions energy: -333.542 where: short stacking energy: -127.757 Base-Backbone interact. energy: 0.944 local terms energy: -126.767037 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -33.329 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -380.308964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.308964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.755388 (E_RNA) where: Base-Base interactions energy: -274.005 where: short stacking energy: -103.388 Base-Backbone interact. energy: 0.906 local terms energy: -113.656550 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 6.446 (S_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: 169 Temperature: 0.900000 Total energy: -582.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794107 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -162.829989 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -568.369190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845524 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.003 local terms energy: -165.313914 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.936 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: 169 Temperature: 1.000000 Total energy: -553.090902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229664 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.244 local terms energy: -156.218614 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -558.042058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150591 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.165 local terms energy: -158.871151 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -562.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539664 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.127 local terms energy: -157.404443 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -485.848034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.848034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777331 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -133.002 Base-Backbone interact. energy: 0.678 local terms energy: -128.497010 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -444.414497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876110 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -119.747 Base-Backbone interact. energy: 5.792 local terms energy: -124.311266 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 2.462 (S_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: 169 Temperature: 1.250000 Total energy: -474.583119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.583119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027295 (E_RNA) where: Base-Base interactions energy: -351.119 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.556 local terms energy: -123.352405 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -424.238651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.238651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.747383 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -109.042 Base-Backbone interact. energy: -1.035 local terms energy: -108.195388 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -384.750456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.750456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363646 (E_RNA) where: Base-Base interactions energy: -280.813 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.080 local terms energy: -111.470855 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 7.613 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -583.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384914 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.588 local terms energy: -164.045162 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.040 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -572.848135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121471 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.001 local terms energy: -164.576171 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.575 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -556.025953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108549 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.005 local terms energy: -156.978041 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -556.323452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462540 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.004 local terms energy: -150.180596 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -556.995368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817089 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.001 local terms energy: -157.681415 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.067 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -469.642714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.389154 (E_RNA) where: Base-Base interactions energy: -328.800 where: short stacking energy: -123.325 Base-Backbone interact. energy: -1.270 local terms energy: -142.168516 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -467.990900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.990900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415188 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -135.294 Base-Backbone interact. energy: 0.021 local terms energy: -116.298683 where: bonds (distance) C4'-P energy: -4.283 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -465.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389723 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.845 local terms energy: -127.791657 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -425.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275166 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -106.729 Base-Backbone interact. energy: -1.727 local terms energy: -139.970894 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 8.490 (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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -375.714450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.927195 (E_RNA) where: Base-Base interactions energy: -286.977 where: short stacking energy: -108.078 Base-Backbone interact. energy: 1.009 local terms energy: -95.958929 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -575.337467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430256 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -163.293 Base-Backbone interact. energy: 0.008 local terms energy: -163.681673 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -569.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419088 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.217 local terms energy: -154.919388 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -569.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.295410 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.051 local terms energy: -166.480145 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.294 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: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -561.552524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013951 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.293 local terms energy: -158.174655 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.444 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -556.396939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.396939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703928 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.006 local terms energy: -152.640636 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -472.256843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.256843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100430 (E_RNA) where: Base-Base interactions energy: -351.398 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.648 local terms energy: -125.055291 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 4.844 (S_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: 171 Temperature: 1.200000 Total energy: -460.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100718 (E_RNA) where: Base-Base interactions energy: -327.630 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.471 local terms energy: -135.000084 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -479.559844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.559844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.835183 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.839 local terms energy: -126.041596 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 4.275 (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: 171 Temperature: 1.300000 Total energy: -447.065659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.065659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265458 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -129.726 Base-Backbone interact. energy: 0.058 local terms energy: -117.660623 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -29.143 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -400.140423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.564099 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.089 local terms energy: -109.118677 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -578.525801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552625 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.009 local terms energy: -158.777083 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -570.330804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764710 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -161.398264 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.303 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -553.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919457 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.009 local terms energy: -147.659778 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -551.815582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125864 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.246 local terms energy: -150.932962 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -47.301 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.553319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903190 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.003 local terms energy: -147.903025 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -483.460684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881173 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -133.912 Base-Backbone interact. energy: 1.339 local terms energy: -126.662543 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -35.391 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -468.078148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404879 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.667 local terms energy: -121.298122 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 2.327 (S_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: 172 Temperature: 1.250000 Total energy: -454.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140257 (E_RNA) where: Base-Base interactions energy: -334.141 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.160 local terms energy: -122.073101 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -447.291019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.291019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.049611 (E_RNA) where: Base-Base interactions energy: -327.380 where: short stacking energy: -126.632 Base-Backbone interact. energy: 0.071 local terms energy: -124.740854 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. 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: -372.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896845 (E_RNA) where: Base-Base interactions energy: -274.341 where: short stacking energy: -94.295 Base-Backbone interact. energy: 3.651 local terms energy: -108.207640 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 6.786 (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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -576.528298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781404 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.003 local terms energy: -158.150613 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.047 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -570.895752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195475 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.376 local terms energy: -168.002909 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -553.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790253 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.005 local terms energy: -153.932398 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -551.253710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659972 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.084 local terms energy: -153.400557 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -46.879 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: 173 Temperature: 1.100000 Total energy: -548.278330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463789 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.012 local terms energy: -146.820953 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -485.669291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.240300 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -138.895 Base-Backbone interact. energy: 1.251 local terms energy: -130.382828 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -481.047497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003935 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -135.546 Base-Backbone interact. energy: -1.540 local terms energy: -121.788370 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -38.348 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -450.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.653663 (E_RNA) where: Base-Base interactions energy: -326.866 where: short stacking energy: -119.084 Base-Backbone interact. energy: 0.153 local terms energy: -125.940621 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -426.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.019782 (E_RNA) where: Base-Base interactions energy: -303.422 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.432 local terms energy: -127.166065 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. 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: -358.186809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.186809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.513413 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.730 local terms energy: -104.230009 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -577.246200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620673 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.157 local terms energy: -166.916140 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.869 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -585.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343390 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.132 local terms energy: -169.119505 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.614 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -562.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619229 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.125 local terms energy: -161.468743 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -559.180386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352848 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.030 local terms energy: -145.434083 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.427 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -550.157705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355745 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.001 local terms energy: -141.357145 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -493.858797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.858797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036371 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -138.682 Base-Backbone interact. energy: 0.250 local terms energy: -129.020934 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -35.279 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -467.084293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252879 (E_RNA) where: Base-Base interactions energy: -334.802 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.432 local terms energy: -134.018419 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.530 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -477.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810092 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -128.361 Base-Backbone interact. energy: -1.499 local terms energy: -125.866060 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -33.051 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -409.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.058653 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.747 local terms energy: -119.663533 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -346.169296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.169296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037021 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -93.269 Base-Backbone interact. energy: 0.258 local terms energy: -110.941813 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -583.441222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780894 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.000 local terms energy: -165.195832 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -571.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269531 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.001 local terms energy: -171.902123 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.455 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -569.134090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374393 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.004 local terms energy: -164.883576 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -562.453263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713683 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.003 local terms energy: -156.210962 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -543.095080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266730 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.353 local terms energy: -141.541874 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -46.475 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -497.753024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.152520 (E_RNA) where: Base-Base interactions energy: -358.949 where: short stacking energy: -126.088 Base-Backbone interact. energy: 1.044 local terms energy: -142.247755 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -461.528265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.256243 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -130.608 Base-Backbone interact. energy: -1.257 local terms energy: -131.100595 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -399.984691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.984691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.319407 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -113.554 Base-Backbone interact. energy: 0.611 local terms energy: -96.862841 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -471.136421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.244556 (E_RNA) where: Base-Base interactions energy: -340.176 where: short stacking energy: -130.792 Base-Backbone interact. energy: 2.462 local terms energy: -134.530544 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -34.644 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -341.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.770004 (E_RNA) where: Base-Base interactions energy: -248.791 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.403 local terms energy: -101.936314 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -576.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434297 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.008 local terms energy: -166.509565 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -578.521650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816846 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.291 local terms energy: -162.018914 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.887 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.121605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331579 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.369 local terms energy: -153.433303 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -554.229201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698629 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.104 local terms energy: -162.111117 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -503.848705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204115 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.557 local terms energy: -136.468707 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.131370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549263 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.748 local terms energy: -144.132192 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -482.112799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045376 (E_RNA) where: Base-Base interactions energy: -360.635 where: short stacking energy: -133.173 Base-Backbone interact. energy: 1.196 local terms energy: -126.670470 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -397.469166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.530642 (E_RNA) where: Base-Base interactions energy: -284.853 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.342 local terms energy: -122.335657 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -463.211021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.320778 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.430 local terms energy: -117.535504 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -30.577 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -345.339595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.339595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.346102 (E_RNA) where: Base-Base interactions energy: -270.156 where: short stacking energy: -106.611 Base-Backbone interact. energy: 5.823 local terms energy: -92.013182 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 11.007 (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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -584.417238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498474 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.011 local terms energy: -164.191198 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -582.326445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444378 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.621 local terms energy: -164.079117 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -554.275017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912826 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.004 local terms energy: -152.604294 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.842 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -548.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155651 (E_RNA) where: Base-Base interactions energy: -406.577 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.190 local terms energy: -142.388490 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -44.665 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -509.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020461 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -129.070 Base-Backbone interact. energy: 0.983 local terms energy: -157.947071 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.896 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -546.854110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204650 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.006 local terms energy: -147.159875 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -467.823584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.345877 (E_RNA) where: Base-Base interactions energy: -343.569 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.875 local terms energy: -125.248819 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -475.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734107 (E_RNA) where: Base-Base interactions energy: -345.475 where: short stacking energy: -132.447 Base-Backbone interact. energy: 1.870 local terms energy: -133.129371 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -33.334 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: 177 Temperature: 1.300000 Total energy: -397.347730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.854333 (E_RNA) where: Base-Base interactions energy: -289.788 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.156 local terms energy: -111.910374 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -335.885053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.885053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.904085 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -82.446 Base-Backbone interact. energy: 3.826 local terms energy: -101.229763 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -581.004387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.073263 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.002 local terms energy: -160.967501 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -579.350227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392334 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.000 local terms energy: -172.762514 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -550.712308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123351 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.010 local terms energy: -153.035525 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.364 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -545.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536242 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.161 local terms energy: -151.743632 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.703 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -553.744406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859057 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.250 local terms energy: -153.891183 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -494.908886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.580605 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.078 local terms energy: -128.313026 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -37.997 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -484.683629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893803 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -133.924 Base-Backbone interact. energy: 0.261 local terms energy: -123.976262 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -481.487083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143103 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -132.263 Base-Backbone interact. energy: -1.129 local terms energy: -122.587508 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -32.971 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -341.161300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529757 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.343 local terms energy: -113.166729 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 13.368 (S_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: 178 Temperature: 1.350000 Total energy: -373.802430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.802430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.951751 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -98.836 Base-Backbone interact. energy: 0.394 local terms energy: -107.949689 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 8.149 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -578.945000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088744 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.123 local terms energy: -161.503712 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -577.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970032 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.003 local terms energy: -160.192606 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.806 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -551.341529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612002 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -150.346310 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -549.169407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.471739 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.017 local terms energy: -150.110196 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.053 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -538.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733640 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.001 local terms energy: -152.571880 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -508.306128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084605 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.289 local terms energy: -132.055382 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -463.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304481 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.057 local terms energy: -126.517172 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 1.532 (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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -487.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000222 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.079 local terms energy: -139.592356 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -363.983172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.598848 (E_RNA) where: Base-Base interactions energy: -267.727 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.680 local terms energy: -103.191769 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -377.687881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.687881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.054148 (E_RNA) where: Base-Base interactions energy: -276.373 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.229 local terms energy: -105.452207 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -582.639258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661825 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.002 local terms energy: -165.457992 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -569.637940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695829 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.019 local terms energy: -159.707159 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -557.246842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440553 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.004 local terms energy: -154.732945 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -560.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.985804 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.001 local terms energy: -152.372367 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -534.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960549 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.105 local terms energy: -152.586821 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -505.688216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413327 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -143.265 Base-Backbone interact. energy: 2.122 local terms energy: -140.727433 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -39.639 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -503.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103634 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -132.479 Base-Backbone interact. energy: 0.524 local terms energy: -141.274670 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -35.131 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -472.192684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.591805 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -133.294 Base-Backbone interact. energy: 2.137 local terms energy: -124.215353 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -390.860215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.518652 (E_RNA) where: Base-Base interactions energy: -297.008 where: short stacking energy: -113.878 Base-Backbone interact. energy: 2.067 local terms energy: -101.577577 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 5.658 (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: 180 Temperature: 1.350000 Total energy: -349.654127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.654127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069322 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -101.535 Base-Backbone interact. energy: 1.500 local terms energy: -100.004715 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -573.526470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745085 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.005 local terms energy: -160.653184 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -52.581 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -561.007127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113168 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.106 local terms energy: -150.488531 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -555.025598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430477 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.137 local terms energy: -158.706002 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.661 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -557.383274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533432 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.008 local terms energy: -150.222079 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -559.528964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636729 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.487 local terms energy: -156.100804 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -519.618137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737654 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -143.459 Base-Backbone interact. energy: 0.551 local terms energy: -146.838316 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -504.169625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.169625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493190 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -142.750 Base-Backbone interact. energy: 2.097 local terms energy: -141.146821 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.903 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -474.564987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314526 (E_RNA) where: Base-Base interactions energy: -350.927 where: short stacking energy: -122.740 Base-Backbone interact. energy: -0.609 local terms energy: -124.761110 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -381.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013722 (E_RNA) where: Base-Base interactions energy: -275.308 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.335 local terms energy: -112.370601 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -370.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430237 (E_RNA) where: Base-Base interactions energy: -278.270 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.473 local terms energy: -107.498214 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -580.725208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839140 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.684 local terms energy: -166.903105 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -567.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287078 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.580 local terms energy: -154.312750 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.781 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -562.363801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480682 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.002 local terms energy: -159.756177 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -555.830891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984227 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.009 local terms energy: -151.048266 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -557.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900653 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.002 local terms energy: -158.076387 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.718 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -504.737207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.985729 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.231 local terms energy: -125.407514 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.798 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -500.920011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.920011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273562 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.740 local terms energy: -136.804588 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 2.354 (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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -480.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.791196 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -135.016 Base-Backbone interact. energy: 1.797 local terms energy: -123.762956 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -373.549814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.913002 (E_RNA) where: Base-Base interactions energy: -271.995 where: short stacking energy: -101.190 Base-Backbone interact. energy: 0.650 local terms energy: -111.568270 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 9.363 (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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -389.056088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.885135 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -106.109 Base-Backbone interact. energy: -1.481 local terms energy: -114.141559 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -576.441113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806265 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.011 local terms energy: -160.904338 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.822 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -576.647471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042245 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.008 local terms energy: -164.858119 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.305 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -570.148190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419390 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.042 local terms energy: -158.797910 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -44.267 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: 183 Temperature: 1.050000 Total energy: -554.394422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661675 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.588 local terms energy: -155.994663 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -545.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816554 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.020 local terms energy: -146.258988 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -504.885610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906579 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.470 local terms energy: -133.613507 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.282 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -485.908902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972645 (E_RNA) where: Base-Base interactions energy: -362.464 where: short stacking energy: -136.174 Base-Backbone interact. energy: 0.245 local terms energy: -124.753902 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -33.563 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -476.003663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120089 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -136.877 Base-Backbone interact. energy: 4.165 local terms energy: -125.792578 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -400.263638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.263638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.544219 (E_RNA) where: Base-Base interactions energy: -287.990 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.342 local terms energy: -115.211443 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -26.730 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -362.106771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232292 (E_RNA) where: Base-Base interactions energy: -266.047 where: short stacking energy: -95.713 Base-Backbone interact. energy: 0.825 local terms energy: -108.010504 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 11.126 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -578.153723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331357 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.415 local terms energy: -156.270340 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -568.670430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.895782 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.576 local terms energy: -158.422824 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -562.107600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187867 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.002 local terms energy: -159.548329 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -554.517804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.517804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749194 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.037 local terms energy: -149.274450 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -519.008484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.008484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322837 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.220 local terms energy: -138.266518 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -535.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.228943 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.002 local terms energy: -151.107258 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -496.655155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.121975 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.487 local terms energy: -127.487319 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.301 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -481.556039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.556039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053703 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -136.510 Base-Backbone interact. energy: 1.107 local terms energy: -130.848136 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -413.240228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.240228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.862076 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -119.041 Base-Backbone interact. energy: 2.456 local terms energy: -107.798419 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -381.662193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.115095 (E_RNA) where: Base-Base interactions energy: -278.116 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.553 local terms energy: -110.446454 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 7.453 (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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -587.397386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557601 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.246 local terms energy: -168.789433 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -580.092529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363648 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.495 local terms energy: -162.462753 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -52.327 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -565.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245034 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.046 local terms energy: -166.909686 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.510 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -554.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980960 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.099 local terms energy: -155.355609 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -508.863758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.645188 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -141.732 Base-Backbone interact. energy: 0.431 local terms energy: -141.043170 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.648 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: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -540.440444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876264 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.006 local terms energy: -153.738695 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.486 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -485.373392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.373392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.157985 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.148 local terms energy: -128.167665 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -34.668 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -435.523960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.523960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.256013 (E_RNA) where: Base-Base interactions energy: -308.381 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.192 local terms energy: -129.682603 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -468.870600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.319083 (E_RNA) where: Base-Base interactions energy: -340.655 where: short stacking energy: -127.467 Base-Backbone interact. energy: 1.925 local terms energy: -130.589323 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -372.352765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.352765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.962443 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -95.910 Base-Backbone interact. energy: -1.485 local terms energy: -102.308600 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -584.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146305 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.044 local terms energy: -169.038538 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.616 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -574.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.870092 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.003 local terms energy: -164.825761 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -572.203731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423092 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.012 local terms energy: -164.787850 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.793353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.507995 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.242 local terms energy: -157.444601 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.099 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: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -546.531001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.897842 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.000 local terms energy: -149.373080 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -492.595757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.595757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.119188 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -138.667 Base-Backbone interact. energy: 0.803 local terms energy: -131.173555 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -481.677526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.677526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710460 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.672 local terms energy: -122.924683 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -447.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331543 (E_RNA) where: Base-Base interactions energy: -331.509 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.274 local terms energy: -118.548908 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -33.618 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -478.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.663512 (E_RNA) where: Base-Base interactions energy: -358.804 where: short stacking energy: -133.618 Base-Backbone interact. energy: 2.081 local terms energy: -123.940378 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -358.074843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.227900 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -97.363 Base-Backbone interact. energy: -1.905 local terms energy: -104.594761 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 9.153 (S_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: 187 Temperature: 0.900000 Total energy: -574.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829478 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.033 local terms energy: -166.314441 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.334 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -580.242921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483409 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.782959 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.312 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -567.214002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338835 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.000 local terms energy: -158.472774 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -556.345317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689199 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.101 local terms energy: -163.523490 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -545.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831859 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.128 local terms energy: -146.620492 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -480.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004471 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.352 local terms energy: -116.266457 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -484.978501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403200 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.569 local terms energy: -116.164050 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -483.829360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.829360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057378 (E_RNA) where: Base-Base interactions energy: -356.240 where: short stacking energy: -138.482 Base-Backbone interact. energy: -2.094 local terms energy: -129.723073 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -428.327222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.511806 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.211 local terms energy: -113.450228 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -352.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076995 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -99.172 Base-Backbone interact. energy: -0.800 local terms energy: -122.753188 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 21.669 (S_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: 188 Temperature: 0.900000 Total energy: -582.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386811 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.216 local terms energy: -168.064845 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -568.669069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120149 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.010 local terms energy: -156.297161 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -563.907676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022746 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.005 local terms energy: -161.546944 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -555.474293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693996 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.063 local terms energy: -151.765001 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.351 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -498.362583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429811 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.129 local terms energy: -128.954037 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -34.216 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -526.348503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777469 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.187 local terms energy: -147.709642 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -45.261 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -490.187546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360783 (E_RNA) where: Base-Base interactions energy: -359.980 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.370 local terms energy: -133.274786 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -479.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.658944 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -124.411 Base-Backbone interact. energy: 0.424 local terms energy: -124.828103 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -422.470998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.470998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.992812 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -124.849 Base-Backbone interact. energy: 4.039 local terms energy: -106.581012 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -364.972135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.833325 (E_RNA) where: Base-Base interactions energy: -276.146 where: short stacking energy: -107.526 Base-Backbone interact. energy: 9.571 local terms energy: -112.258664 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 13.861 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -574.688852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161160 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.476 local terms energy: -159.459803 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -572.334973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393329 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.205 local terms energy: -166.217359 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -564.987695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217964 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.126 local terms energy: -158.116011 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -565.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109796 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.746 local terms energy: -167.218133 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.853 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -502.491726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094645 (E_RNA) where: Base-Base interactions energy: -362.100 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.114 local terms energy: -141.880335 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.545 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -540.275243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466287 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -157.053 Base-Backbone interact. energy: 0.108 local terms energy: -141.999044 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -490.001581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.001581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981017 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -132.205 Base-Backbone interact. energy: 0.008 local terms energy: -140.269836 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -487.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528559 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.576 local terms energy: -129.936419 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 3.298 (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: 189 Temperature: 1.300000 Total energy: -423.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.066647 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.769 local terms energy: -113.641628 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -369.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209362 (E_RNA) where: Base-Base interactions energy: -278.348 where: short stacking energy: -96.654 Base-Backbone interact. energy: 0.908 local terms energy: -99.769162 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -579.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411036 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -166.743302 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -571.738626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138009 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.577 local terms energy: -159.656871 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.943 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -564.972686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308989 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.002 local terms energy: -158.818157 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.216 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -558.756646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248032 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.014 local terms energy: -160.861634 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -553.924158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183612 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.001 local terms energy: -153.154748 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.820 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -493.427923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720186 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.129 local terms energy: -138.418687 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -36.732 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -504.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717796 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -141.739 Base-Backbone interact. energy: 2.282 local terms energy: -138.859412 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -489.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.890926 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -136.716 Base-Backbone interact. energy: 1.302 local terms energy: -123.917133 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -427.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.312041 (E_RNA) where: Base-Base interactions energy: -311.492 where: short stacking energy: -113.414 Base-Backbone interact. energy: 3.555 local terms energy: -125.028888 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -373.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.126291 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -87.209 Base-Backbone interact. energy: 0.708 local terms energy: -111.394936 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 3.943 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -578.658719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014146 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.124 local terms energy: -166.973949 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.213 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -569.146290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197588 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.001 local terms energy: -152.867106 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -555.973786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395765 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -156.062 Base-Backbone interact. energy: 1.755 local terms energy: -161.256920 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -558.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894671 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -160.342 Base-Backbone interact. energy: 2.409 local terms energy: -154.506902 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662303 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.297 local terms energy: -151.835885 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -506.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005643 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.762 local terms energy: -144.089281 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -481.044214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851579 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.715 local terms energy: -120.564750 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -33.496 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -463.956235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725455 (E_RNA) where: Base-Base interactions energy: -342.768 where: short stacking energy: -118.933 Base-Backbone interact. energy: 1.695 local terms energy: -125.652466 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. 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: -403.965773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.965773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.021777 (E_RNA) where: Base-Base interactions energy: -302.996 where: short stacking energy: -115.842 Base-Backbone interact. energy: -1.365 local terms energy: -109.228678 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -363.298138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.077751 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.182 local terms energy: -81.716578 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 7.780 (S_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: 192 Temperature: 0.900000 Total energy: -580.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917065 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.269 local terms energy: -165.114817 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -575.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649487 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.003 local terms energy: -159.864483 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -569.801825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179811 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.055 local terms energy: -156.661023 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -561.190232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399250 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.418906 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.663 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -540.695395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.695395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963173 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.014 local terms energy: -155.237948 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -498.273796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131711 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -137.648 Base-Backbone interact. energy: -1.221 local terms energy: -132.638700 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -489.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.097281 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -134.983 Base-Backbone interact. energy: 3.420 local terms energy: -133.928405 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -36.146 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -480.723084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.723084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006341 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -139.234 Base-Backbone interact. energy: 0.800 local terms energy: -123.199460 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -33.177 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -407.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.333616 (E_RNA) where: Base-Base interactions energy: -290.510 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.509 local terms energy: -120.314406 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -370.586713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.586713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568667 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -89.821 Base-Backbone interact. energy: 1.176 local terms energy: -120.386645 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 8.982 (S_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: 193 Temperature: 0.900000 Total energy: -583.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431260 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.055 local terms energy: -170.401013 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.205 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -570.599837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658857 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.504 local terms energy: -155.634382 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -569.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473876 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.362 local terms energy: -157.609356 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -560.082587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408694 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.154 local terms energy: -153.982589 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.610 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -549.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074765 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.251 local terms energy: -152.834909 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -512.077335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079375 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.438 local terms energy: -132.311648 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -490.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.384930 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -134.603 Base-Backbone interact. energy: 0.001 local terms energy: -132.322660 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -35.512 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -479.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.543912 (E_RNA) where: Base-Base interactions energy: -356.679 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.937 local terms energy: -123.801769 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -452.397759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.683513 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -127.601 Base-Backbone interact. energy: 1.586 local terms energy: -127.895335 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -354.377011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978499 (E_RNA) where: Base-Base interactions energy: -273.215 where: short stacking energy: -98.073 Base-Backbone interact. energy: 0.283 local terms energy: -88.046077 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 6.601 (S_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: 194 Temperature: 0.900000 Total energy: -584.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175230 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.000 local terms energy: -165.791848 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -564.739303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234635 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.017 local terms energy: -157.772021 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.410 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -553.986166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.986166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263331 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.045 local terms energy: -154.147844 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -46.123 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: 194 Temperature: 1.050000 Total energy: -558.509230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.698398 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.339 local terms energy: -148.547444 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -563.668922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251609 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.003 local terms energy: -165.011539 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.485 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -520.138098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675435 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.978 local terms energy: -136.392213 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -461.497393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.229490 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -130.553 Base-Backbone interact. energy: 2.228 local terms energy: -122.382127 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -480.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.125559 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -136.847 Base-Backbone interact. energy: -1.128 local terms energy: -115.657492 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -34.316 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -441.277459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.277459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.605657 (E_RNA) where: Base-Base interactions energy: -320.806 where: short stacking energy: -115.014 Base-Backbone interact. energy: -1.157 local terms energy: -123.642756 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 4.328 (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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -357.361603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.199117 (E_RNA) where: Base-Base interactions energy: -265.957 where: short stacking energy: -94.797 Base-Backbone interact. energy: -0.686 local terms energy: -96.556764 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 5.838 (S_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: 195 Temperature: 0.900000 Total energy: -574.287684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507639 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.589154 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -563.125721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289808 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.047 local terms energy: -149.867757 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -576.294048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627183 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.003 local terms energy: -167.563028 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.030 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -554.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634326 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.009 local terms energy: -149.547764 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -540.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801519 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.007 local terms energy: -151.445610 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -472.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268529 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.470 local terms energy: -138.833013 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -474.507656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.731249 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -134.578 Base-Backbone interact. energy: -1.476 local terms energy: -123.574696 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -467.334964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962177 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.048 local terms energy: -132.173188 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 2.627 (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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -466.850415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.850415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871437 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -128.590 Base-Backbone interact. energy: 0.148 local terms energy: -119.936518 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.104 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -331.680266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.680266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.025835 (E_RNA) where: Base-Base interactions energy: -235.058 where: short stacking energy: -87.566 Base-Backbone interact. energy: 1.278 local terms energy: -106.246302 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -567.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343326 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.212 local terms energy: -154.858002 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -573.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680297 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.637968 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -51.833 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.306027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322542 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.000 local terms energy: -169.946471 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -552.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263799 (E_RNA) where: Base-Base interactions energy: -394.403 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.335 local terms energy: -157.525946 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567170 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.488 local terms energy: -142.902300 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -43.999 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: 196 Temperature: 1.150000 Total energy: -465.781231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.781231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.256146 (E_RNA) where: Base-Base interactions energy: -343.411 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.909 local terms energy: -125.014989 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -486.765956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.765956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548860 (E_RNA) where: Base-Base interactions energy: -360.284 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.350 local terms energy: -131.556706 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -481.184567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670311 (E_RNA) where: Base-Base interactions energy: -346.154 where: short stacking energy: -134.600 Base-Backbone interact. energy: 0.386 local terms energy: -136.902850 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.215 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -451.648904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.648904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841262 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -127.624 Base-Backbone interact. energy: 4.224 local terms energy: -124.327796 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -348.247979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488672 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -98.465 Base-Backbone interact. energy: 3.140 local terms energy: -100.495760 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 7.241 (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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -575.362613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788257 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.413 local terms energy: -169.084497 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.272 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: 197 Temperature: 0.950000 Total energy: -565.912105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254591 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.735 local terms energy: -169.326738 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -565.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702466 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.005 local terms energy: -155.295309 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -560.551023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984720 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.004 local terms energy: -162.024514 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.823 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: 197 Temperature: 1.100000 Total energy: -544.780388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370758 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -164.074 Base-Backbone interact. energy: -1.255 local terms energy: -144.374743 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -499.770989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.770989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908816 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.975 local terms energy: -138.088492 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -461.716610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.442280 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -129.012 Base-Backbone interact. energy: 5.026 local terms energy: -123.846507 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.300 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -455.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.619162 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -114.910 Base-Backbone interact. energy: 0.688 local terms energy: -119.605059 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -436.852841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.496694 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -117.222 Base-Backbone interact. energy: -1.556 local terms energy: -110.689554 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -348.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810167 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.748 local terms energy: -106.345709 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -585.856617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376526 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.013 local terms energy: -163.777404 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.795296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996028 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.004 local terms energy: -162.923571 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -564.465579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677617 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.046 local terms energy: -163.429547 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.900323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306736 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.159 local terms energy: -142.567640 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.830 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -543.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708053 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.007 local terms energy: -151.318649 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -470.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.790512 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -123.344 Base-Backbone interact. energy: -1.205 local terms energy: -131.086474 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -455.593613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245149 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.201 local terms energy: -133.128529 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -457.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071800 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.888 local terms energy: -120.202224 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -24.781 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -486.252153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.252153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.351378 (E_RNA) where: Base-Base interactions energy: -368.539 where: short stacking energy: -129.410 Base-Backbone interact. energy: 2.444 local terms energy: -120.256030 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -342.499255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.499255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.273137 (E_RNA) where: Base-Base interactions energy: -263.038 where: short stacking energy: -92.201 Base-Backbone interact. energy: 3.814 local terms energy: -94.049574 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -588.248616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339892 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.000 local terms energy: -169.475878 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -564.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207329 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.127 local terms energy: -158.086288 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.748 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -564.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543779 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.005 local terms energy: -162.216729 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.218 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -547.310850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.310850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434469 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.252 local terms energy: -146.447345 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -556.601347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827009 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.053 local terms energy: -154.269560 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.430 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -475.904269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.904269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.907675 (E_RNA) where: Base-Base interactions energy: -344.691 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.434 local terms energy: -131.782606 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -32.477 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -470.383825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.383825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038715 (E_RNA) where: Base-Base interactions energy: -337.887 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.344 local terms energy: -137.495525 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -462.609311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413580 (E_RNA) where: Base-Base interactions energy: -344.168 where: short stacking energy: -137.245 Base-Backbone interact. energy: -1.201 local terms energy: -119.044601 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -443.512456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.843571 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.521 local terms energy: -115.535625 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -359.312926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.424425 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.850 local terms energy: -107.699398 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -584.450501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817868 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.123 local terms energy: -170.930790 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.368276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596638 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.688139 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -565.052365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210126 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.002 local terms energy: -156.739746 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -556.537112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830930 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.216 local terms energy: -159.044578 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.908 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: 200 Temperature: 1.100000 Total energy: -549.935872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036897 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.006 local terms energy: -150.600623 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -468.305506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.643269 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -123.302 Base-Backbone interact. energy: 0.622 local terms energy: -134.657221 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -476.012288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.471490 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.725 local terms energy: -122.814535 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 4.459 (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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -477.646770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338201 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.531 local terms energy: -135.987749 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -462.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051238 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -126.230 Base-Backbone interact. energy: 0.096 local terms energy: -121.823274 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.333 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -377.375188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.375188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478705 (E_RNA) where: Base-Base interactions energy: -288.800 where: short stacking energy: -113.561 Base-Backbone interact. energy: 1.283 local terms energy: -99.961665 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 10.104 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -586.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182250 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.003 local terms energy: -175.226326 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.418 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -573.022554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400716 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.006 local terms energy: -149.778695 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -563.871798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.016323 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.000 local terms energy: -149.138943 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -561.171788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749992 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.578 local terms energy: -161.899855 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.501 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -543.848375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101748 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.021 local terms energy: -138.616778 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -490.203287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.520471 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -133.926 Base-Backbone interact. energy: 1.395 local terms energy: -125.958509 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -458.275608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.173066 (E_RNA) where: Base-Base interactions energy: -331.100 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.080 local terms energy: -130.153412 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -454.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.490598 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.468 local terms energy: -118.360004 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -448.213183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.213183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.019131 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -115.148 Base-Backbone interact. energy: 0.352 local terms energy: -123.695979 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -364.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.606404 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.176 local terms energy: -108.781284 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -582.331340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620565 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.042 local terms energy: -168.123213 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.556656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658222 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.003 local terms energy: -161.603199 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.892 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -557.965745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317921 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.012 local terms energy: -147.419728 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -556.084775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285256 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.038 local terms energy: -154.460656 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -538.194109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800861 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.001 local terms energy: -140.108060 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.652 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -503.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437023 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -136.452 Base-Backbone interact. energy: 1.188 local terms energy: -137.307038 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -487.189565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355834 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.470 local terms energy: -133.778087 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -455.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.845999 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.145 local terms energy: -123.918418 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -36.021 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -447.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.483977 (E_RNA) where: Base-Base interactions energy: -318.465 where: short stacking energy: -121.328 Base-Backbone interact. energy: -1.485 local terms energy: -129.599724 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 1.777 (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: 202 Temperature: 1.350000 Total energy: -329.728100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.728100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382578 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -89.763 Base-Backbone interact. energy: 1.727 local terms energy: -100.505738 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -576.631509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899818 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.493 local terms energy: -163.773317 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.193 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -578.708098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767230 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.003 local terms energy: -165.456966 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -556.319688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620734 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.010 local terms energy: -146.683848 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -534.794824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270726 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.008 local terms energy: -151.038497 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -45.880 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -539.855692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.204066 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.018 local terms energy: -137.914104 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -480.168209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.168209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.537493 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -123.389 Base-Backbone interact. energy: 1.414 local terms energy: -135.085004 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -469.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166454 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -124.972 Base-Backbone interact. energy: 0.411 local terms energy: -133.793338 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -31.446 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -444.028734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.028734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256919 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -120.713 Base-Backbone interact. energy: 1.400 local terms energy: -121.533859 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -432.111409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.692427 (E_RNA) where: Base-Base interactions energy: -314.097 where: short stacking energy: -112.545 Base-Backbone interact. energy: 0.503 local terms energy: -122.125569 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -366.455692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.574698 (E_RNA) where: Base-Base interactions energy: -274.372 where: short stacking energy: -95.277 Base-Backbone interact. energy: 2.658 local terms energy: -101.860840 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 7.119 (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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -583.408817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741042 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.239 local terms energy: -167.206950 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.332 (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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -569.326342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696218 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.213 local terms energy: -166.816659 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -563.275774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338854 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.000 local terms energy: -155.474575 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -554.567582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976704 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.494 local terms energy: -152.237156 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.408 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -554.528891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622917 (E_RNA) where: Base-Base interactions energy: -399.845 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.021 local terms energy: -154.757005 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -485.693164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.693164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.143367 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.702 local terms energy: -133.014898 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -446.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.665942 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.182 local terms energy: -129.909505 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -477.530451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197199 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -124.599 Base-Backbone interact. energy: 0.195 local terms energy: -141.574265 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.080 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -428.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.227766 (E_RNA) where: Base-Base interactions energy: -321.932 where: short stacking energy: -114.009 Base-Backbone interact. energy: 3.561 local terms energy: -111.857284 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -29.409 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -355.861837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.861837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077034 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -89.848 Base-Backbone interact. energy: -1.494 local terms energy: -105.087520 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 6.215 (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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -585.910635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033299 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.292 local terms energy: -167.097517 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.661 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -576.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358630 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -163.044877 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -574.653218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846716 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.089 local terms energy: -160.850131 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -571.009000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032790 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.212 local terms energy: -163.766429 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.311997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689658 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.498 local terms energy: -156.802368 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -496.781667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432629 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -133.758 Base-Backbone interact. energy: 1.065 local terms energy: -136.403817 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -463.862640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.862640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.062042 (E_RNA) where: Base-Base interactions energy: -348.310 where: short stacking energy: -129.604 Base-Backbone interact. energy: -1.016 local terms energy: -117.736523 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -433.492852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.492852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.518900 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.835 local terms energy: -120.711342 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.616 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -474.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.680261 (E_RNA) where: Base-Base interactions energy: -335.912 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.995 local terms energy: -138.773015 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -341.440165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.440165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119454 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -86.876 Base-Backbone interact. energy: 0.685 local terms energy: -115.470730 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -578.809202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016009 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.084 local terms energy: -163.286164 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -578.294920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648904 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.697 local terms energy: -160.892694 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -552.752643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850200 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.062 local terms energy: -147.336898 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.255 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -558.143648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643248 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.046 local terms energy: -161.351828 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.228 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -545.062942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408102 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.053 local terms energy: -152.059044 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.052 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: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -510.344453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.344453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617428 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -145.075 Base-Backbone interact. energy: -1.136 local terms energy: -130.839795 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -457.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832320 (E_RNA) where: Base-Base interactions energy: -335.786 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.316 local terms energy: -123.730796 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 1.834 (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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -477.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.813026 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.992 local terms energy: -124.156575 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -455.475416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.590331 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -124.266 Base-Backbone interact. energy: -1.320 local terms energy: -124.657091 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -343.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504310 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -83.424 Base-Backbone interact. energy: 0.626 local terms energy: -103.039208 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -583.758626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871542 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.085 local terms energy: -168.583291 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -567.261964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086090 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -158.481 Base-Backbone interact. energy: -1.162 local terms energy: -163.494582 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -567.533046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062071 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.241 local terms energy: -163.518078 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.011 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -551.551848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089769 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.213 local terms energy: -153.060391 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -43.633 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -541.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.215638 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.011 local terms energy: -151.104645 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -469.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626033 (E_RNA) where: Base-Base interactions energy: -333.638 where: short stacking energy: -126.665 Base-Backbone interact. energy: 1.856 local terms energy: -137.844455 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -32.630 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -486.487568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.273733 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -132.739 Base-Backbone interact. energy: -1.539 local terms energy: -126.074814 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -35.789 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -463.025323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336241 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.330 local terms energy: -119.336492 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -34.766 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -444.851484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.851484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.330753 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.633 local terms energy: -108.812438 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 1.479 (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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -350.785793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.773367 (E_RNA) where: Base-Base interactions energy: -267.209 where: short stacking energy: -93.514 Base-Backbone interact. energy: 0.694 local terms energy: -88.258260 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -585.730062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047187 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.014 local terms energy: -165.626551 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.349 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -561.728532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993189 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.041 local terms energy: -154.476274 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -555.965032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249858 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.096 local terms energy: -147.583626 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.042 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: 208 Temperature: 1.050000 Total energy: -560.518707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873315 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.002 local terms energy: -144.486474 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -542.053902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708781 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -156.779 Base-Backbone interact. energy: 0.092 local terms energy: -154.167424 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -50.468 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -460.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266061 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -131.699 Base-Backbone interact. energy: 1.725 local terms energy: -126.201080 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -486.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646945 (E_RNA) where: Base-Base interactions energy: -350.495 where: short stacking energy: -124.830 Base-Backbone interact. energy: 0.076 local terms energy: -137.228085 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -462.910949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.571318 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.359 local terms energy: -126.815809 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -27.772 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -459.194552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.194552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.961957 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -122.401 Base-Backbone interact. energy: 2.655 local terms energy: -129.636562 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -361.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.071161 (E_RNA) where: Base-Base interactions energy: -277.660 where: short stacking energy: -95.205 Base-Backbone interact. energy: 0.738 local terms energy: -90.149173 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 5.214 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -580.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894166 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.000 local terms energy: -164.650592 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -583.160601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221358 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.637 local terms energy: -167.884555 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.453 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -565.926300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233352 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.041 local terms energy: -156.104894 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -562.386537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673926 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.258 local terms energy: -161.469747 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.486 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -543.143522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646742 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.044 local terms energy: -150.829553 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -475.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446263 (E_RNA) where: Base-Base interactions energy: -341.063 where: short stacking energy: -120.719 Base-Backbone interact. energy: 0.435 local terms energy: -135.818261 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -491.918422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.895608 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -134.955 Base-Backbone interact. energy: 0.474 local terms energy: -116.889249 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -31.250 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -478.450749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456025 (E_RNA) where: Base-Base interactions energy: -356.859 where: short stacking energy: -136.567 Base-Backbone interact. energy: 2.927 local terms energy: -125.523852 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -31.635 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -447.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.026896 (E_RNA) where: Base-Base interactions energy: -330.742 where: short stacking energy: -126.945 Base-Backbone interact. energy: -0.845 local terms energy: -119.440286 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -353.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122494 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -98.796 Base-Backbone interact. energy: -1.213 local terms energy: -105.877331 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -576.386530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748996 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.020 local terms energy: -163.929592 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -581.943608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176577 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.125 local terms energy: -152.967064 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -563.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517135 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.176 local terms energy: -155.640036 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -559.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404848 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.004 local terms energy: -151.865519 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -551.617064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295414 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.034 local terms energy: -148.751656 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -465.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.021254 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.215 local terms energy: -134.461815 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -28.053 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -483.008621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162732 (E_RNA) where: Base-Base interactions energy: -357.455 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.478 local terms energy: -126.230055 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -487.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.598880 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.365 local terms energy: -125.448822 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.198 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -459.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444201 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.449 local terms energy: -122.923896 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -366.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.999395 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.909 local terms energy: -111.612637 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -581.922210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997928 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.124 local terms energy: -173.065060 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.844 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -581.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942418 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.002 local terms energy: -168.406865 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -572.687723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071808 (E_RNA) where: Base-Base interactions energy: -400.603 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.000 local terms energy: -172.468533 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -541.771427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079493 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -147.409 Base-Backbone interact. energy: 0.904 local terms energy: -149.446994 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -44.995 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -544.467283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568387 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -156.118 Base-Backbone interact. energy: 1.816 local terms energy: -151.192381 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -496.278285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591287 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -134.775 Base-Backbone interact. energy: 3.241 local terms energy: -136.406571 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -452.245732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.860707 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.096 local terms energy: -124.275801 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -468.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124715 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.676 local terms energy: -115.958472 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -34.577 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -423.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.136968 (E_RNA) where: Base-Base interactions energy: -304.071 where: short stacking energy: -101.865 Base-Backbone interact. energy: -1.187 local terms energy: -121.319443 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -374.218564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.682992 (E_RNA) where: Base-Base interactions energy: -277.825 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.279 local terms energy: -103.579238 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 7.464 (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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -580.194126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280216 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.654157 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -567.083440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182237 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.024 local terms energy: -148.823869 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.387 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -565.785051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265323 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -159.735558 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.891 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.182852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807270 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.369 local terms energy: -146.927349 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -538.514597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.514597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715182 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.006 local terms energy: -143.572863 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -510.064734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417619 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -146.078 Base-Backbone interact. energy: -1.378 local terms energy: -134.541697 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -37.467 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -473.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465795 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.141 local terms energy: -128.449593 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -459.692767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226788 (E_RNA) where: Base-Base interactions energy: -335.740 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.907 local terms energy: -124.579317 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -448.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.169820 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -118.661 Base-Backbone interact. energy: 1.148 local terms energy: -119.898909 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 2.945 (S_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: 212 Temperature: 1.350000 Total energy: -363.926186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.926186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.364291 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -108.015 Base-Backbone interact. energy: 3.092 local terms energy: -115.518712 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -572.191676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394252 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.003 local terms energy: -156.734012 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.435 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -575.615778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633124 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -157.949773 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -553.012698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304347 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.007 local terms energy: -151.656269 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.684 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -557.883217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191411 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.003 local terms energy: -145.492483 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -47.787 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -558.212241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464165 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.296 local terms energy: -145.131276 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.298 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -484.671144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579084 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.736 local terms energy: -126.956062 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -36.471 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -472.711575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186579 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -127.194 Base-Backbone interact. energy: 0.231 local terms energy: -132.511708 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -460.681062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.678385 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.066 local terms energy: -130.855789 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -463.019843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615887 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.698 local terms energy: -114.376640 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 1.596 (S_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: 213 Temperature: 1.350000 Total energy: -383.766627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.212665 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -109.773 Base-Backbone interact. energy: 0.750 local terms energy: -95.654814 where: bonds (distance) C4'-P energy: -5.760 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -588.188438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365325 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.003 local terms energy: -168.430969 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -565.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634001 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.024 local terms energy: -164.135366 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -557.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841526 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.081 local terms energy: -153.973132 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -558.572716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723685 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.018 local terms energy: -158.890240 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -554.514688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726407 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.026 local terms energy: -151.616853 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -484.285337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752605 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.028 local terms energy: -139.680953 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 1.467 (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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -474.976753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.976753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288450 (E_RNA) where: Base-Base interactions energy: -351.677 where: short stacking energy: -124.512 Base-Backbone interact. energy: 1.612 local terms energy: -127.223594 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -463.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.033757 (E_RNA) where: Base-Base interactions energy: -340.060 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.022 local terms energy: -126.951714 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 3.854 (S_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: 214 Temperature: 1.300000 Total energy: -454.418122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.418122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.855281 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.140 local terms energy: -115.295254 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.437 (S_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: 214 Temperature: 1.350000 Total energy: -375.934775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.934775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.571596 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.472 local terms energy: -117.860255 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -575.457572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823817 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.703 local terms energy: -161.051470 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -566.174105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596112 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.575 local terms energy: -162.248417 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -566.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801152 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.055 local terms energy: -158.264077 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.810 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -557.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108037 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.012 local terms energy: -146.368025 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -545.101575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.687184 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.007 local terms energy: -152.394752 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.378 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -482.027315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625737 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.651 local terms energy: -126.852136 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -472.133127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.133127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.968276 (E_RNA) where: Base-Base interactions energy: -342.091 where: short stacking energy: -121.552 Base-Backbone interact. energy: -1.163 local terms energy: -131.714117 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -32.379 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -473.900987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.900987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853944 (E_RNA) where: Base-Base interactions energy: -344.636 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.198 local terms energy: -130.472960 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -460.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.714562 (E_RNA) where: Base-Base interactions energy: -344.461 where: short stacking energy: -133.171 Base-Backbone interact. energy: 2.632 local terms energy: -125.886164 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 6.928 (S_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: 215 Temperature: 1.350000 Total energy: -377.106488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254234 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -107.566 Base-Backbone interact. energy: 1.801 local terms energy: -109.893037 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 6.148 (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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -579.346025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491020 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.294 local terms energy: -160.512864 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.253 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -564.586325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.807723 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.130 local terms energy: -160.504629 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -556.186263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655902 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.006 local terms energy: -147.275698 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -47.105 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -562.356673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916761 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.478711 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -550.365770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600448 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.008 local terms energy: -159.419283 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -469.892153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.892153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223796 (E_RNA) where: Base-Base interactions energy: -347.970 where: short stacking energy: -124.271 Base-Backbone interact. energy: 1.869 local terms energy: -125.122769 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 1.332 (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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -482.129206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841572 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -133.740 Base-Backbone interact. energy: 0.672 local terms energy: -135.709329 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -464.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.441758 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -127.719 Base-Backbone interact. energy: 1.751 local terms energy: -120.927403 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -31.098 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -464.523924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.523924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592074 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -131.573 Base-Backbone interact. energy: 1.762 local terms energy: -119.136687 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -384.605952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.878283 (E_RNA) where: Base-Base interactions energy: -289.008 where: short stacking energy: -103.915 Base-Backbone interact. energy: 4.338 local terms energy: -106.208652 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 6.272 (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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -571.326036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474253 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.026 local terms energy: -160.384287 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -572.312078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601344 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.857 local terms energy: -156.579639 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.176 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -557.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010604 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.105 local terms energy: -162.478988 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -562.433433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571357 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -158.970964 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -554.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090567 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.013 local terms energy: -155.236628 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -50.069 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -473.965688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776154 (E_RNA) where: Base-Base interactions energy: -353.169 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.201 local terms energy: -122.405407 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -33.777 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -478.659527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062020 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -135.513 Base-Backbone interact. energy: 2.244 local terms energy: -120.577726 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -449.722924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.722924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.148186 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -123.194 Base-Backbone interact. energy: 1.779 local terms energy: -124.022726 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -447.049801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.049801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.530415 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -125.525 Base-Backbone interact. energy: 1.198 local terms energy: -121.407471 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -395.867934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.867934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.042983 (E_RNA) where: Base-Base interactions energy: -293.245 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.391 local terms energy: -109.407813 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -581.289101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605177 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -171.207007 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.632 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -562.965851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106752 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.003 local terms energy: -155.570825 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -47.449 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -568.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033766 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.514754 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -556.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743377 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.036 local terms energy: -153.308840 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.112 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -550.603514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894515 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.003 local terms energy: -149.629676 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -485.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429717 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -135.324 Base-Backbone interact. energy: 0.804 local terms energy: -127.729530 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -487.475127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.475127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.621652 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -137.840 Base-Backbone interact. energy: 0.070 local terms energy: -127.182398 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -510.018728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533880 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.402 local terms energy: -141.820384 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -37.108 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -399.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.049299 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -119.337 Base-Backbone interact. energy: -1.017 local terms energy: -109.079957 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 15.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -436.442978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.945065 (E_RNA) where: Base-Base interactions energy: -323.618 where: short stacking energy: -124.462 Base-Backbone interact. energy: -1.230 local terms energy: -117.757410 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -578.426923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616307 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.006 local terms energy: -163.575525 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -579.767552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996742 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.002 local terms energy: -159.745282 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -46.492 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -568.873790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107065 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.026 local terms energy: -164.342995 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -566.706461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032551 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.002 local terms energy: -161.633036 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.451400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756586 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.007 local terms energy: -158.418003 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -488.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.651344 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -129.303 Base-Backbone interact. energy: 2.337 local terms energy: -138.914286 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.399 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -492.683008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354449 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -137.029 Base-Backbone interact. energy: 0.177 local terms energy: -124.271636 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -474.421196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.860802 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -138.668 Base-Backbone interact. energy: -1.078 local terms energy: -128.205626 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -408.746336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.746336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.101339 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -112.357 Base-Backbone interact. energy: 1.784 local terms energy: -135.878918 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -439.576212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.268165 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -116.295 Base-Backbone interact. energy: 0.006 local terms energy: -129.179714 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 2.692 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -578.250792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568620 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.294 local terms energy: -166.024227 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.774 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: 220 Temperature: 0.950000 Total energy: -567.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132898 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.001 local terms energy: -163.407334 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -563.940461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143950 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.014 local terms energy: -159.206993 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -560.365461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586171 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -149.650311 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.796 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -545.321488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659694 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -148.398 Base-Backbone interact. energy: 0.328 local terms energy: -156.193182 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.084 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -496.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.512613 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.205 local terms energy: -136.536523 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -34.398 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -479.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.510930 (E_RNA) where: Base-Base interactions energy: -350.870 where: short stacking energy: -128.036 Base-Backbone interact. energy: 2.694 local terms energy: -132.335535 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -476.322601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.322601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.394231 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -128.024 Base-Backbone interact. energy: 2.065 local terms energy: -131.156613 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -33.889 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -434.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.579697 (E_RNA) where: Base-Base interactions energy: -321.139 where: short stacking energy: -126.602 Base-Backbone interact. energy: 7.049 local terms energy: -127.490571 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -398.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.451869 (E_RNA) where: Base-Base interactions energy: -296.127 where: short stacking energy: -101.056 Base-Backbone interact. energy: 0.072 local terms energy: -107.397053 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -585.448664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526076 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.004 local terms energy: -162.401686 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -564.848504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087254 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.004 local terms energy: -149.615604 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.038 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: 221 Temperature: 1.000000 Total energy: -571.065186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443758 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.008 local terms energy: -163.103228 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -562.886286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372422 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.158 local terms energy: -167.319396 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.492 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.900379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010202 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.006 local terms energy: -154.403276 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -508.664310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606606 (E_RNA) where: Base-Base interactions energy: -364.325 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.362 local terms energy: -145.919165 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 1.942 (S_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: 221 Temperature: 1.200000 Total energy: -483.097927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.731261 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.226 local terms energy: -137.885715 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.064 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -483.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.693215 (E_RNA) where: Base-Base interactions energy: -351.152 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.929 local terms energy: -132.612404 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -449.623915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.623915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.852232 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.075 local terms energy: -120.429027 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -380.260817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.506784 (E_RNA) where: Base-Base interactions energy: -282.628 where: short stacking energy: -111.131 Base-Backbone interact. energy: 0.114 local terms energy: -104.992864 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -585.741600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957992 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.123 local terms energy: -165.436897 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.597 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -568.940302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130186 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.122 local terms energy: -147.439924 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -561.421293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769747 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.133 local terms energy: -154.661291 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.100 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -559.194096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300123 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -153.209 Base-Backbone interact. energy: 0.953 local terms energy: -161.879284 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -526.346756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.707700 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -149.687 Base-Backbone interact. energy: 1.342 local terms energy: -141.638387 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -497.920759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770702 (E_RNA) where: Base-Base interactions energy: -365.338 where: short stacking energy: -139.836 Base-Backbone interact. energy: -1.122 local terms energy: -132.310594 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.080 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -464.135611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.135611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585409 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -125.895 Base-Backbone interact. energy: 0.617 local terms energy: -126.856226 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 2.450 (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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -472.658767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.658767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.658545 (E_RNA) where: Base-Base interactions energy: -340.471 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.720 local terms energy: -133.467829 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -450.378789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.378789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.004568 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.087 local terms energy: -105.047446 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -33.921 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -395.392518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.392518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.026569 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.860 local terms energy: -106.206874 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -579.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787288 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.234 local terms energy: -165.354303 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -554.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542076 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.099 local terms energy: -152.229825 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.320 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -556.777418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107536 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.651 local terms energy: -151.523856 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.882 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -532.697948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.792412 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.580 local terms energy: -142.656836 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -565.747475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090832 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.026 local terms energy: -158.876677 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -484.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200760 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -132.108 Base-Backbone interact. energy: -1.413 local terms energy: -126.158739 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 2.491 (S_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: 223 Temperature: 1.200000 Total energy: -473.837197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.837197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443893 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.222 local terms energy: -136.032359 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 1.607 (S_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: 223 Temperature: 1.250000 Total energy: -484.480973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.480973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529609 (E_RNA) where: Base-Base interactions energy: -349.517 where: short stacking energy: -134.396 Base-Backbone interact. energy: -1.834 local terms energy: -135.178328 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -463.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.831924 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.249 local terms energy: -120.624140 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 3.525 (S_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: 223 Temperature: 1.350000 Total energy: -389.036747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.599209 (E_RNA) where: Base-Base interactions energy: -286.085 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.091 local terms energy: -105.649689 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -583.735719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.735719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004859 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -168.536 Base-Backbone interact. energy: 0.834 local terms energy: -164.390662 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -548.265270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639072 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.004 local terms energy: -154.345762 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -42.808 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -549.717673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939362 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.281 local terms energy: -144.626305 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -538.339144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.339144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.689189 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.101 local terms energy: -143.891907 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -549.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590698 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.240 local terms energy: -155.962575 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -515.398068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.398068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125134 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -143.619 Base-Backbone interact. energy: -1.161 local terms energy: -123.258943 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -38.971 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: 224 Temperature: 1.200000 Total energy: -482.346031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496830 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.110 local terms energy: -130.062653 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -459.281339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.281339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.689708 (E_RNA) where: Base-Base interactions energy: -337.768 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.199 local terms energy: -123.723128 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. 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: -446.453993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.453993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813143 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -124.535 Base-Backbone interact. energy: -1.523 local terms energy: -122.385076 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -27.477 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -399.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.029077 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -102.536 Base-Backbone interact. energy: 0.115 local terms energy: -107.713868 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 5.120 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -591.658511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669496 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.003 local terms energy: -175.602992 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -567.916327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998818 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.002 local terms energy: -158.829190 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -546.624404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436738 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.552 local terms energy: -149.064673 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -570.550976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714035 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.024 local terms energy: -153.115167 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -545.446333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832224 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.044 local terms energy: -157.229627 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -481.924450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275196 (E_RNA) where: Base-Base interactions energy: -349.478 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.585 local terms energy: -134.327410 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -480.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.279678 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -139.062 Base-Backbone interact. energy: 1.325 local terms energy: -125.603723 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.416 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -464.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363774 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -122.428 Base-Backbone interact. energy: -1.024 local terms energy: -136.929903 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.041 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -444.109369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.109369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.175978 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.654 local terms energy: -116.277388 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -30.318 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -371.181091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.181091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573621 (E_RNA) where: Base-Base interactions energy: -280.155 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.655 local terms energy: -100.763309 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -590.649973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973735 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.156 local terms energy: -167.041766 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.514 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -565.488830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742236 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.046 local terms energy: -160.737640 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.330 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -563.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477319 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.027 local terms energy: -155.202855 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -548.834276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416626 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.158 local terms energy: -146.741582 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -540.707938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203468 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.002 local terms energy: -140.272284 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.101 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -481.731728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.223569 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.394 local terms energy: -127.993482 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -468.970939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.313987 (E_RNA) where: Base-Base interactions energy: -361.357 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.059 local terms energy: -107.897921 where: bonds (distance) C4'-P energy: -5.352 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -485.564834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.564834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853176 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -137.116 Base-Backbone interact. energy: 2.124 local terms energy: -139.871840 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -442.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536807 (E_RNA) where: Base-Base interactions energy: -335.023 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.899 local terms energy: -111.614770 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -353.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.599667 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.774 local terms energy: -100.474480 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 7.491 (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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -568.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.254730 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.003 local terms energy: -158.434718 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -46.690 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -571.621693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937443 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.002 local terms energy: -160.796899 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -558.920558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205126 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.219 local terms energy: -160.823689 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -52.523 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -556.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657221 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.111 local terms energy: -156.781513 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -552.320749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720744 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.008 local terms energy: -152.955283 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -504.032660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.929357 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -139.435 Base-Backbone interact. energy: -1.191 local terms energy: -126.293781 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.551 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -454.223396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.223396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.476291 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -119.083 Base-Backbone interact. energy: 0.019 local terms energy: -120.113043 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -32.687 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: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -448.153653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.153653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.136592 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -127.943 Base-Backbone interact. energy: -1.412 local terms energy: -108.151774 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -482.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649863 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -127.651 Base-Backbone interact. energy: 0.382 local terms energy: -134.052952 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -379.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.114806 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.345 local terms energy: -83.406309 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -577.665838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814794 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.211 local terms energy: -162.448727 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -565.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482037 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.148 local terms energy: -159.870286 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -561.428277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677718 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.122 local terms energy: -142.856102 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -554.472374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607233 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.078 local terms energy: -148.312386 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -505.848225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.848225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.510015 (E_RNA) where: Base-Base interactions energy: -370.822 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.032 local terms energy: -135.656097 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -36.056 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: 228 Temperature: 1.150000 Total energy: -534.865419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020206 (E_RNA) where: Base-Base interactions energy: -386.194 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.368 local terms energy: -148.457594 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -44.502 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -485.630731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.630731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060370 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -130.517 Base-Backbone interact. energy: 1.499 local terms energy: -137.984102 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -474.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013586 (E_RNA) where: Base-Base interactions energy: -356.763 where: short stacking energy: -126.550 Base-Backbone interact. energy: 0.306 local terms energy: -120.557335 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -477.053875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643588 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -136.905 Base-Backbone interact. energy: 3.257 local terms energy: -119.044680 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -387.308879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.205674 (E_RNA) where: Base-Base interactions energy: -269.708 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.624 local terms energy: -122.015353 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -573.264742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461184 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.006 local terms energy: -158.601503 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -560.324175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527684 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -152.635 Base-Backbone interact. energy: -1.246 local terms energy: -161.548445 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.401 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -563.474982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849207 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.008 local terms energy: -155.632591 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.476 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -549.483591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.863315 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.012 local terms energy: -151.564841 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -42.109 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -506.450346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.066681 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -134.729 Base-Backbone interact. energy: 1.681 local terms energy: -136.782686 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -501.424650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722209 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.016 local terms energy: -136.239458 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -530.030890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485923 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.002 local terms energy: -146.869572 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -470.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.253293 (E_RNA) where: Base-Base interactions energy: -344.389 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.311 local terms energy: -125.553334 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -464.781738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.313792 (E_RNA) where: Base-Base interactions energy: -335.034 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.439 local terms energy: -129.840819 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -380.672386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.672386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.406787 (E_RNA) where: Base-Base interactions energy: -287.107 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.619 local terms energy: -101.680582 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -579.817969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243026 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.027 local terms energy: -166.987718 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.369 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -563.496087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130787 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.030 local terms energy: -157.726213 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.106 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -559.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471745 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.001 local terms energy: -150.860343 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.703035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921113 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.001 local terms energy: -148.952984 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -492.385334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.492391 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -143.613 Base-Backbone interact. energy: 0.727 local terms energy: -128.740583 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -36.791 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -481.272647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.272647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.988234 (E_RNA) where: Base-Base interactions energy: -347.460 where: short stacking energy: -128.211 Base-Backbone interact. energy: 2.297 local terms energy: -138.896093 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -527.852687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308334 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.299 local terms energy: -146.951286 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -45.777 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -461.607133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.607133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228740 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -118.513 Base-Backbone interact. energy: 0.878 local terms energy: -127.538744 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 1.622 (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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -376.765281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.765281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.957843 (E_RNA) where: Base-Base interactions energy: -280.768 where: short stacking energy: -104.643 Base-Backbone interact. energy: 2.378 local terms energy: -105.567826 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -448.782328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.990155 (E_RNA) where: Base-Base interactions energy: -338.254 where: short stacking energy: -124.273 Base-Backbone interact. energy: 2.150 local terms energy: -115.886938 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.208 (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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -574.060230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289211 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.015 local terms energy: -164.068282 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.104 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -567.767729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745188 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.483 local terms energy: -163.995462 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.085 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -563.747804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245721 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.000 local terms energy: -159.505807 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.604 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -560.121797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420062 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -161.412 Base-Backbone interact. energy: 0.411 local terms energy: -152.076836 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -497.101113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.964102 (E_RNA) where: Base-Base interactions energy: -357.140 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.288 local terms energy: -141.536255 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.863 (S_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: 231 Temperature: 1.150000 Total energy: -528.825706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.825706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956262 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.006 local terms energy: -131.669462 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -500.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332440 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -140.893 Base-Backbone interact. energy: 3.768 local terms energy: -129.182883 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -466.716987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.716987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.852621 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.695 local terms energy: -122.773231 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -32.886 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -392.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.856385 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -94.348 Base-Backbone interact. energy: 2.071 local terms energy: -115.096012 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -484.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828459 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.531 local terms energy: -126.168504 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -578.222672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605498 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.280 local terms energy: -164.624078 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.153 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -569.131117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382080 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.128 local terms energy: -166.017445 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.218 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -568.741792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128191 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.241 local terms energy: -155.955180 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.451 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -567.128786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540543 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.629 local terms energy: -160.453479 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -548.983986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340312 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.101 local terms energy: -148.740575 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -495.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873273 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.573 local terms energy: -134.147438 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.681 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -472.156816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861099 (E_RNA) where: Base-Base interactions energy: -350.054 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.308 local terms energy: -123.499129 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 1.704 (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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -482.721967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.545030 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.790 local terms energy: -133.256923 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -458.174469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.174469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.277790 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -124.911 Base-Backbone interact. energy: 0.966 local terms energy: -123.285971 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -389.784972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.623737 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -94.925 Base-Backbone interact. energy: 5.744 local terms energy: -117.367782 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -578.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484888 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.000 local terms energy: -162.866457 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -563.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177065 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.014 local terms energy: -162.106521 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -547.228358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579603 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.004 local terms energy: -151.183720 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.568 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -547.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187387 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.011 local terms energy: -153.007879 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -560.735607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053764 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.520 local terms energy: -158.386648 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.245 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -472.968381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.968381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.230747 (E_RNA) where: Base-Base interactions energy: -361.067 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.032 local terms energy: -114.647648 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -478.782972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311051 (E_RNA) where: Base-Base interactions energy: -356.595 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.129 local terms energy: -123.586559 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -35.026 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -480.325892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711219 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -131.651 Base-Backbone interact. energy: -1.227 local terms energy: -132.386610 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -457.024674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.532756 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -119.918 Base-Backbone interact. energy: 1.737 local terms energy: -122.678488 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -381.659611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349651 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -112.041 Base-Backbone interact. energy: 1.796 local terms energy: -104.451253 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -578.924778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028796 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.226 local terms energy: -159.207630 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -570.428682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530756 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.238 local terms energy: -160.299131 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.447 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -570.115728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208231 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.014 local terms energy: -151.735599 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -553.775229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233904 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.001 local terms energy: -155.746671 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.532 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -552.872157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136419 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.400 local terms energy: -150.582155 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -497.207132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.200449 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.005 local terms energy: -123.581472 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -33.452 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -493.681367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.681367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.677445 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -145.191 Base-Backbone interact. energy: -2.412 local terms energy: -122.900736 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.996 (S_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: 234 Temperature: 1.250000 Total energy: -465.211195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.686917 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -122.026 Base-Backbone interact. energy: 3.755 local terms energy: -126.218837 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -455.995373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.444880 (E_RNA) where: Base-Base interactions energy: -331.924 where: short stacking energy: -121.082 Base-Backbone interact. energy: 3.393 local terms energy: -127.914024 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -385.465435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.994049 (E_RNA) where: Base-Base interactions energy: -289.334 where: short stacking energy: -102.049 Base-Backbone interact. energy: -1.036 local terms energy: -101.623860 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -574.362123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816998 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.003 local terms energy: -162.136561 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -562.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218154 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.045 local terms energy: -152.473659 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -45.002 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -567.027697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096718 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.002 local terms energy: -152.772705 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -550.821602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308334 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.005 local terms energy: -156.535374 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -539.805124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404559 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.022 local terms energy: -148.714184 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -524.389969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193085 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -151.202 Base-Backbone interact. energy: 0.361 local terms energy: -135.824891 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -494.297717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.297717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124941 (E_RNA) where: Base-Base interactions energy: -358.135 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.608 local terms energy: -136.382737 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -454.970751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048870 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -124.365 Base-Backbone interact. energy: -1.055 local terms energy: -129.098386 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.960 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -453.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.246602 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -124.586 Base-Backbone interact. energy: 0.851 local terms energy: -113.879025 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -392.675793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.675793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.736661 (E_RNA) where: Base-Base interactions energy: -302.255 where: short stacking energy: -109.775 Base-Backbone interact. energy: 6.555 local terms energy: -103.888593 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -580.342855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481556 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.004 local terms energy: -168.278888 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.665 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -567.301109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546977 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.545870 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -561.254513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594757 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.154 local terms energy: -156.157325 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -556.598160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957617 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.078 local terms energy: -156.404596 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.905610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.905610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.483899 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -152.580 Base-Backbone interact. energy: -1.452 local terms energy: -139.550998 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -40.028 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -535.590396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914097 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.048 local terms energy: -149.898989 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.433 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: 236 Temperature: 1.200000 Total energy: -466.889499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.889499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.957879 (E_RNA) where: Base-Base interactions energy: -334.781 where: short stacking energy: -123.131 Base-Backbone interact. energy: 4.816 local terms energy: -137.992588 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -33.989 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -486.295327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.295327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131294 (E_RNA) where: Base-Base interactions energy: -363.472 where: short stacking energy: -131.732 Base-Backbone interact. energy: 3.258 local terms energy: -126.917913 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -458.813078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.704947 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -125.774 Base-Backbone interact. energy: 3.806 local terms energy: -125.587749 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -33.966 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -394.325201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.325201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667121 (E_RNA) where: Base-Base interactions energy: -282.718 where: short stacking energy: -96.333 Base-Backbone interact. energy: 0.905 local terms energy: -115.854213 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 3.342 (S_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: 237 Temperature: 0.900000 Total energy: -579.212219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374900 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.302 local terms energy: -160.515098 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.524 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -570.232019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327970 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.005 local terms energy: -157.911963 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -560.334828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602010 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.003 local terms energy: -156.007034 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.562 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -557.284551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437944 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.486 local terms energy: -148.547526 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -514.350026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858217 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.875 local terms energy: -141.382109 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -524.973517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276722 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.095 local terms energy: -140.538973 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -484.096477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.096477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.632624 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.625 local terms energy: -128.237118 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -464.303281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.419031 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.407 local terms energy: -127.880326 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -434.312800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.312800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.839560 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -122.081 Base-Backbone interact. energy: 1.616 local terms energy: -114.143964 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -357.208946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.208946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152768 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -103.541 Base-Backbone interact. energy: 1.700 local terms energy: -97.713013 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 7.944 (S_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: 238 Temperature: 0.900000 Total energy: -573.063223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526487 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.004 local terms energy: -161.189972 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.165 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -565.935507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184985 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.005 local terms energy: -157.627482 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.152 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -568.633530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754109 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -151.311357 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.826 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.909933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137737 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.042 local terms energy: -159.659846 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.184 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -528.226595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651458 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -150.432 Base-Backbone interact. energy: -1.548 local terms energy: -136.048979 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.651 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -528.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.692387 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.008 local terms energy: -132.407073 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -46.366 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -462.045537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.874054 (E_RNA) where: Base-Base interactions energy: -351.467 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.409 local terms energy: -113.997989 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.023 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -469.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512996 (E_RNA) where: Base-Base interactions energy: -340.392 where: short stacking energy: -119.624 Base-Backbone interact. energy: 0.771 local terms energy: -130.891653 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -32.340 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -390.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651093 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -96.674 Base-Backbone interact. energy: 2.381 local terms energy: -122.354586 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -440.535993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.535993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047786 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -110.643 Base-Backbone interact. energy: 0.253 local terms energy: -122.157826 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -30.186 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -576.188814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349837 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.089 local terms energy: -157.906894 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.999 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -571.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888260 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.839 local terms energy: -154.339669 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -565.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043715 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.172 local terms energy: -162.081821 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.198 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -565.124259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237892 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.240 local terms energy: -159.270576 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -508.751615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.361361 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -154.364 Base-Backbone interact. energy: 0.548 local terms energy: -128.240361 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -533.773652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.452551 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.012 local terms energy: -147.054196 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -467.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.687539 (E_RNA) where: Base-Base interactions energy: -339.373 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.338 local terms energy: -130.976792 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -407.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.824793 (E_RNA) where: Base-Base interactions energy: -304.385 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.530 local terms energy: -105.909736 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 2.978 (S_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: 239 Temperature: 1.300000 Total energy: -483.747500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.747500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.903539 (E_RNA) where: Base-Base interactions energy: -351.767 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.515 local terms energy: -131.621861 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -431.834880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.834880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.161210 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -119.415 Base-Backbone interact. energy: -0.631 local terms energy: -101.221421 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 5.326 (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: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -581.025195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.025195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192178 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.002 local terms energy: -161.231667 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -581.276609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395354 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.003 local terms energy: -162.337418 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -568.956090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726054 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.019 local terms energy: -164.943687 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -558.756033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139054 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.046 local terms energy: -155.114945 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -542.152321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.325678 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -149.361 Base-Backbone interact. energy: 1.861 local terms energy: -156.189757 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -497.356341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115248 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -146.440 Base-Backbone interact. energy: 0.867 local terms energy: -141.895723 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -38.430 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -424.287659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.287659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.543546 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -105.490 Base-Backbone interact. energy: 1.576 local terms energy: -124.533686 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -447.937667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202352 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -120.066 Base-Backbone interact. energy: -2.026 local terms energy: -120.030290 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -455.469015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.469015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.034211 (E_RNA) where: Base-Base interactions energy: -339.574 where: short stacking energy: -123.631 Base-Backbone interact. energy: 0.350 local terms energy: -118.810572 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 2.565 (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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -454.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929082 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.816 local terms energy: -122.316195 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.818 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -586.155179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325568 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.050 local terms energy: -169.823177 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.728 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -567.185126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331467 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.244 local terms energy: -155.581500 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -562.907061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997452 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.053 local terms energy: -150.210208 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -543.687131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285506 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.000 local terms energy: -152.155751 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.895 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -538.582845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079815 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.016 local terms energy: -149.127063 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -45.104 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -507.563274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068711 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -139.236 Base-Backbone interact. energy: 3.447 local terms energy: -142.507348 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.153 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -417.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649155 (E_RNA) where: Base-Base interactions energy: -302.291 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.224 local terms energy: -119.529059 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -446.474714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.732193 (E_RNA) where: Base-Base interactions energy: -324.106 where: short stacking energy: -126.698 Base-Backbone interact. energy: 0.630 local terms energy: -127.256134 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -455.044330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515328 (E_RNA) where: Base-Base interactions energy: -324.879 where: short stacking energy: -111.035 Base-Backbone interact. energy: -1.152 local terms energy: -131.485138 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 2.471 (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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -475.960255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.512973 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -132.118 Base-Backbone interact. energy: 2.512 local terms energy: -129.121320 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -584.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341729 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.910084 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.191 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -560.821688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090898 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.013 local terms energy: -148.612182 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.484 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -552.602675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783353 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.003 local terms energy: -154.889561 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -566.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384183 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.001 local terms energy: -161.365499 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -522.061196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331741 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.075 local terms energy: -132.250813 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -41.426 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -485.516766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258884 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -133.511 Base-Backbone interact. energy: 0.882 local terms energy: -131.959303 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 1.742 (S_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: 242 Temperature: 1.200000 Total energy: -478.158424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.759815 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -129.010 Base-Backbone interact. energy: 0.501 local terms energy: -125.204574 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -379.981472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551707 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -103.161 Base-Backbone interact. energy: 0.738 local terms energy: -110.556332 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 5.570 (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: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -476.494862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.494862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.008390 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -135.040 Base-Backbone interact. energy: 6.314 local terms energy: -120.203982 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.613 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -428.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202470 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.697 local terms energy: -121.359873 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -584.207949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461848 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.437 local terms energy: -164.089641 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -564.356614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611755 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.004 local terms energy: -164.403660 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -560.101745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.287549 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.734497 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.953 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -553.915940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605667 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.000 local terms energy: -155.289129 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -50.034 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -526.639721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.284950 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.089 local terms energy: -139.157985 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -495.696394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598236 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -140.543 Base-Backbone interact. energy: -1.156 local terms energy: -123.456262 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -37.853 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -487.939131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.705466 (E_RNA) where: Base-Base interactions energy: -360.113 where: short stacking energy: -139.245 Base-Backbone interact. energy: 1.268 local terms energy: -132.069047 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -482.924574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.938891 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -131.451 Base-Backbone interact. energy: 2.996 local terms energy: -135.923406 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -383.941435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855661 (E_RNA) where: Base-Base interactions energy: -282.129 where: short stacking energy: -106.931 Base-Backbone interact. energy: 3.985 local terms energy: -115.710906 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -436.746076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.716979 (E_RNA) where: Base-Base interactions energy: -308.475 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.573 local terms energy: -132.886447 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -574.674141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132311 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.005 local terms energy: -157.966365 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -572.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999848 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.001 local terms energy: -158.767163 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -562.244611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370566 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.007 local terms energy: -144.070566 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -553.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744435 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.010 local terms energy: -151.279761 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -547.541956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.541956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585835 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.023 local terms energy: -151.574670 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535078 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -143.686 Base-Backbone interact. energy: -1.617 local terms energy: -136.704192 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -484.098564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.485967 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -142.897 Base-Backbone interact. energy: 6.355 local terms energy: -126.698454 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -35.834 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -481.318661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012654 (E_RNA) where: Base-Base interactions energy: -347.712 where: short stacking energy: -124.318 Base-Backbone interact. energy: 1.886 local terms energy: -137.186678 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -385.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.830292 (E_RNA) where: Base-Base interactions energy: -276.876 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.324 local terms energy: -117.629759 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -426.552283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.552283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.867480 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -132.406 Base-Backbone interact. energy: 3.778 local terms energy: -111.240154 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -582.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603657 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.012 local terms energy: -169.962059 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.967 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -572.711650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028428 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.002 local terms energy: -158.336970 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.437 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -554.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661302 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.011 local terms energy: -149.000062 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.871 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -555.269481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633463 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.003 local terms energy: -156.226621 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -543.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354114 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.001 local terms energy: -154.454937 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -508.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294160 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -141.240 Base-Backbone interact. energy: 0.796 local terms energy: -139.605485 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -39.337 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -497.115419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102465 (E_RNA) where: Base-Base interactions energy: -357.287 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.717 local terms energy: -141.533200 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -469.016696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.016696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871847 (E_RNA) where: Base-Base interactions energy: -347.361 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.365 local terms energy: -123.146257 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.855 (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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -378.811821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413981 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -113.303 Base-Backbone interact. energy: 1.570 local terms energy: -114.279619 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -445.503104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.503104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.448176 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -127.296 Base-Backbone interact. energy: -1.217 local terms energy: -123.937023 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -584.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858885 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.002 local terms energy: -164.060824 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200203 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.001 local terms energy: -148.434875 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.663 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: 246 Temperature: 1.000000 Total energy: -564.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466516 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.118 local terms energy: -157.263977 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.387 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: 246 Temperature: 1.050000 Total energy: -558.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967057 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.131 local terms energy: -151.417787 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.760 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -557.934365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248307 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.248 local terms energy: -158.195185 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -494.818144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.818144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.254210 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.264 local terms energy: -134.492867 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -473.552864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.552864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425067 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.501 local terms energy: -136.149757 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -475.082409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.082409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.506361 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -127.649 Base-Backbone interact. energy: 0.733 local terms energy: -131.416239 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -454.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.290974 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.374 local terms energy: -106.771067 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -372.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.140481 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.147 local terms energy: -112.202763 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -588.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084362 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.132 local terms energy: -168.129787 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.320 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -554.277640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899168 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.112 local terms energy: -154.556631 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.290 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: 247 Temperature: 1.000000 Total energy: -570.223612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321393 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -155.932091 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.513 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -556.455446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900891 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.004 local terms energy: -147.655404 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.621 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -556.947685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177586 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.177680 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -504.029503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596823 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -137.600 Base-Backbone interact. energy: 1.614 local terms energy: -136.180601 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -484.244658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.244658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604925 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -121.316 Base-Backbone interact. energy: 0.986 local terms energy: -138.959901 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -473.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.702748 (E_RNA) where: Base-Base interactions energy: -351.191 where: short stacking energy: -140.959 Base-Backbone interact. energy: 0.299 local terms energy: -126.810870 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -432.435979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.435979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.188399 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -120.246 Base-Backbone interact. energy: 5.055 local terms energy: -112.230280 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -360.136591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.136591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711559 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.440 local terms energy: -96.510952 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -23.317 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -588.871625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086283 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -170.468 Base-Backbone interact. energy: 0.022 local terms energy: -165.113384 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -556.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828218 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.003 local terms energy: -154.327565 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -564.344782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653508 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.179 local terms energy: -151.848671 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -559.314267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689965 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.624151 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -542.140536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.500817 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.020 local terms energy: -149.911826 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.433 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -515.826750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.826750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245422 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -145.587 Base-Backbone interact. energy: 2.279 local terms energy: -143.175459 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.419 (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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -482.987276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.987276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447073 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.854 local terms energy: -122.621366 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -35.498 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -445.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.179778 (E_RNA) where: Base-Base interactions energy: -334.952 where: short stacking energy: -116.396 Base-Backbone interact. energy: 2.321 local terms energy: -113.548901 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -25.225 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -448.442334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.442334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019198 (E_RNA) where: Base-Base interactions energy: -315.677 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.448 local terms energy: -135.136462 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -378.921295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763005 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.941 local terms energy: -108.884300 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -572.873066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904399 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.048 local terms energy: -167.374676 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -575.685036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352663 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.007 local terms energy: -169.515125 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.371 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -551.305034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.551511 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.163 local terms energy: -153.750331 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -561.976630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178373 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.003 local terms energy: -169.520511 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -543.883695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599078 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.123 local terms energy: -154.426968 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -47.377 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -480.008720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.008720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211346 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -129.848 Base-Backbone interact. energy: 1.120 local terms energy: -139.759204 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -483.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590955 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -135.322 Base-Backbone interact. energy: 0.035 local terms energy: -133.796862 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -36.229 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -469.333015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.333015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.080325 (E_RNA) where: Base-Base interactions energy: -336.196 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.808 local terms energy: -134.076280 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -469.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392426 (E_RNA) where: Base-Base interactions energy: -337.815 where: short stacking energy: -123.493 Base-Backbone interact. energy: 0.809 local terms energy: -136.415531 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -388.910216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.587502 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.131 local terms energy: -107.221273 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -586.677011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799959 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.001 local terms energy: -170.398577 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -52.216 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -577.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774071 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.226 local terms energy: -163.598162 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.611129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907633 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.056 local terms energy: -154.093543 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -551.516107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.516107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.733059 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.013 local terms energy: -154.463235 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -548.333658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603941 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.000 local terms energy: -155.034105 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.318 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -473.306706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756917 (E_RNA) where: Base-Base interactions energy: -338.960 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.997 local terms energy: -136.800127 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -488.174421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.174421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.705290 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.381 local terms energy: -113.363381 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -475.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655979 (E_RNA) where: Base-Base interactions energy: -368.543 where: short stacking energy: -129.247 Base-Backbone interact. energy: 4.795 local terms energy: -111.908737 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -438.964533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.964533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.345802 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -116.645 Base-Backbone interact. energy: 6.992 local terms energy: -119.639048 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -399.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.311099 (E_RNA) where: Base-Base interactions energy: -285.107 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.113 local terms energy: -120.837482 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -583.500186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823345 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.042 local terms energy: -165.181290 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -577.875010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304526 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.004 local terms energy: -163.102884 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -563.233687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438316 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -155.771 Base-Backbone interact. energy: 0.674 local terms energy: -162.232135 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.741 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -563.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266114 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.003 local terms energy: -161.023776 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -551.124814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.567727 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.121 local terms energy: -161.302834 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -516.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096278 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.271 local terms energy: -140.497073 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -461.313206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.313206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271557 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -115.879 Base-Backbone interact. energy: -1.007 local terms energy: -115.944567 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -31.115 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -469.237288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627490 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -127.079 Base-Backbone interact. energy: -1.371 local terms energy: -121.909743 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -475.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077524 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -124.095 Base-Backbone interact. energy: 6.524 local terms energy: -135.472285 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -392.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.779691 (E_RNA) where: Base-Base interactions energy: -286.168 where: short stacking energy: -121.015 Base-Backbone interact. energy: 1.008 local terms energy: -114.988039 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -572.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287622 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.282 local terms energy: -165.640979 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -580.380985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658762 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.083 local terms energy: -159.292783 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.448 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: 252 Temperature: 1.000000 Total energy: -569.557175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109090 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.008 local terms energy: -155.394047 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -551.437078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088437 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.001 local terms energy: -161.458575 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -538.178504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375948 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.009 local terms energy: -141.376588 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -491.823440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508569 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -130.244 Base-Backbone interact. energy: 0.353 local terms energy: -123.494279 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -30.777 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -466.008194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.400700 (E_RNA) where: Base-Base interactions energy: -346.438 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.375 local terms energy: -120.587881 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -32.701 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -482.533393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.533393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069765 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -127.567 Base-Backbone interact. energy: 0.243 local terms energy: -123.908488 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.395 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -457.962412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.587511 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.425 local terms energy: -127.107015 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.095 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -368.979188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.979188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.533644 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.107 local terms energy: -114.015159 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -565.237751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949683 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.634 local terms energy: -157.746513 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -44.944 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -573.151148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293595 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.001 local terms energy: -162.570819 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -566.111888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167372 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.212 local terms energy: -166.959638 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.564 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: 253 Temperature: 1.050000 Total energy: -553.356355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439950 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.174 local terms energy: -148.926468 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -551.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279040 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.004 local terms energy: -151.821574 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -45.388 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -488.749734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.749734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995349 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -133.172 Base-Backbone interact. energy: 0.103 local terms energy: -118.303007 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -471.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.352563 (E_RNA) where: Base-Base interactions energy: -356.866 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.551 local terms energy: -115.169879 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -495.290974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046585 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.705 local terms energy: -124.621333 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.778 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -451.024082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.149812 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.867 local terms energy: -132.252903 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -376.880348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.385533 (E_RNA) where: Base-Base interactions energy: -283.071 where: short stacking energy: -108.082 Base-Backbone interact. energy: 3.334 local terms energy: -100.648615 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 3.505 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -579.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725209 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.003 local terms energy: -158.766286 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -52.004 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -572.428487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563725 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.245 local terms energy: -162.324338 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.703 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -573.495203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775434 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.001 local terms energy: -155.688122 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -563.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253325 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.238 local terms energy: -154.938728 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.621 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -503.889470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823405 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -131.359 Base-Backbone interact. energy: -2.435 local terms energy: -138.426990 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445275 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -152.768 Base-Backbone interact. energy: 0.215 local terms energy: -147.286257 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -476.442337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712136 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.373 local terms energy: -135.929922 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -460.460736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.444766 (E_RNA) where: Base-Base interactions energy: -337.613 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.042 local terms energy: -127.713084 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -454.502276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.502276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236949 (E_RNA) where: Base-Base interactions energy: -338.029 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.605 local terms energy: -123.714358 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -371.626883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.463487 (E_RNA) where: Base-Base interactions energy: -278.436 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.457 local terms energy: -101.071296 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -578.794731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.794731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035822 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.004 local terms energy: -161.322281 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.169 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -573.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438013 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.000 local terms energy: -165.018267 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.822 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -558.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031384 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.001 local terms energy: -151.448117 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -562.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589442 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.051 local terms energy: -155.137889 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -506.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369598 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.156 local terms energy: -139.877087 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.108 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -542.961394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370100 (E_RNA) where: Base-Base interactions energy: -399.752 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.009 local terms energy: -143.609260 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -480.679900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.679900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985684 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.903 local terms energy: -132.152734 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -457.217480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.248623 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -134.766 Base-Backbone interact. energy: 4.489 local terms energy: -117.902781 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -463.914628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109703 (E_RNA) where: Base-Base interactions energy: -342.893 where: short stacking energy: -126.783 Base-Backbone interact. energy: 2.050 local terms energy: -130.338492 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -355.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960288 (E_RNA) where: Base-Base interactions energy: -269.292 where: short stacking energy: -112.270 Base-Backbone interact. energy: 1.179 local terms energy: -99.847487 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -577.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071773 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.057 local terms energy: -154.638313 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -566.372057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668754 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.005 local terms energy: -161.355390 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -571.108868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255155 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.010 local terms energy: -161.474892 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.905 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: 256 Temperature: 1.050000 Total energy: -565.475667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008353 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.412 local terms energy: -158.654159 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.766 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -521.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758242 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -140.495 Base-Backbone interact. energy: 0.222 local terms energy: -146.129788 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -41.243 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -499.161158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037031 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.348 local terms energy: -139.313746 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.883 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -470.081300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891556 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -123.501 Base-Backbone interact. energy: -1.621 local terms energy: -133.228530 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -478.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793897 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -136.514 Base-Backbone interact. energy: 0.228 local terms energy: -123.701081 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -37.973 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -466.950506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764964 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.031 local terms energy: -129.796959 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -355.630082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.094079 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -92.110 Base-Backbone interact. energy: 2.757 local terms energy: -111.805917 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -578.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422038 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.799 local terms energy: -165.128147 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.474 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -570.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331533 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.049 local terms energy: -158.136121 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.661 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -557.542450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624478 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.021 local terms energy: -152.146226 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -560.951227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324752 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.023 local terms energy: -153.958245 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -537.853381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075661 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.011 local terms energy: -152.303709 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -487.946581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.767547 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -129.469 Base-Backbone interact. energy: 0.829 local terms energy: -134.352744 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -492.535195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.670037 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.890 local terms energy: -134.967366 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -482.190421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460737 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -128.765 Base-Backbone interact. energy: -1.086 local terms energy: -135.443680 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -462.774381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.434546 (E_RNA) where: Base-Base interactions energy: -346.481 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.256 local terms energy: -118.145405 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -374.025711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382845 (E_RNA) where: Base-Base interactions energy: -271.090 where: short stacking energy: -105.324 Base-Backbone interact. energy: -0.577 local terms energy: -105.884351 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -577.154653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270402 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.254 local terms energy: -164.837582 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -567.189138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748496 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.355 local terms energy: -158.174010 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.798 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.388231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637682 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.021 local terms energy: -153.642475 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -555.431199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921628 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.014 local terms energy: -149.662486 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.531 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -539.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.331384 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.131 local terms energy: -147.313782 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -483.822109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662679 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -132.225 Base-Backbone interact. energy: -2.189 local terms energy: -130.652420 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -492.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753993 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -138.145 Base-Backbone interact. energy: 1.139 local terms energy: -128.349538 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -464.684060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.684060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.365021 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -124.210 Base-Backbone interact. energy: 3.972 local terms energy: -115.557657 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -469.568233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525558 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.089 local terms energy: -125.691616 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.832 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -380.723862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.129502 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -99.798 Base-Backbone interact. energy: -0.445 local terms energy: -98.677212 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -23.178 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -579.326341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612461 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.002 local terms energy: -168.688870 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.513 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -568.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187933 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.050 local terms energy: -160.641941 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -556.360084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702648 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.041 local terms energy: -145.779820 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.754 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -552.598785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721351 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.327 local terms energy: -152.370702 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -547.200132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371789 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.246 local terms energy: -154.172147 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -502.246100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508211 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -137.158 Base-Backbone interact. energy: 2.361 local terms energy: -138.701839 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -507.382425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524545 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.212 local terms energy: -149.525721 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -36.861 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -495.007243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573420 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.656 local terms energy: -131.900312 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -453.094927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.094927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.166749 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -117.847 Base-Backbone interact. energy: 1.376 local terms energy: -128.547248 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -397.539481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.539481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.228977 (E_RNA) where: Base-Base interactions energy: -291.238 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.270 local terms energy: -112.721448 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 6.689 (S_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: 260 Temperature: 0.900000 Total energy: -576.085538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233468 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.007 local terms energy: -163.233991 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -570.294849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429502 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.013 local terms energy: -166.712961 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -48.433 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -553.847303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161263 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.004 local terms energy: -154.433893 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.834 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -555.773689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896261 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.009 local terms energy: -148.231960 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -555.629763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432944 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.281 local terms energy: -159.401500 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -469.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.392276 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -128.634 Base-Backbone interact. energy: -1.246 local terms energy: -135.471312 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.236 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -494.656648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.825472 (E_RNA) where: Base-Base interactions energy: -371.357 where: short stacking energy: -138.893 Base-Backbone interact. energy: 3.674 local terms energy: -128.289318 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -481.038130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372287 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.103 local terms energy: -114.020532 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -413.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.174115 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.760 local terms energy: -110.616215 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -450.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.972962 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.371 local terms energy: -128.202252 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -574.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372586 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.003 local terms energy: -160.426936 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -573.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790332 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.590 local terms energy: -165.884949 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.583 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -558.082600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397702 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.575 local terms energy: -159.133171 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -554.294244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702411 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -158.735 Base-Backbone interact. energy: 1.467 local terms energy: -153.799818 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -539.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319708 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.253 local terms energy: -146.201207 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -494.871871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.871871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.270837 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.935 local terms energy: -140.060621 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -491.712717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.712717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.550451 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -147.244 Base-Backbone interact. energy: -1.157 local terms energy: -117.256565 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -495.513700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.352834 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.037 local terms energy: -121.012004 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.471 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -429.734620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.734620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.077581 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.551 local terms energy: -117.453050 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -445.043639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.043639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.870479 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.222 local terms energy: -121.074713 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -576.580195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.855794 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.002 local terms energy: -158.107818 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -569.045298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270775 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.007 local terms energy: -158.385687 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -559.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121961 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.021 local terms energy: -146.077811 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.445 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -559.694315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445819 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.009 local terms energy: -166.529707 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -545.357173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.994692 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.051 local terms energy: -144.363215 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.329 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -496.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.070339 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -134.366 Base-Backbone interact. energy: 1.525 local terms energy: -132.579631 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -492.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591033 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -141.202 Base-Backbone interact. energy: -1.560 local terms energy: -136.156014 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -481.091119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.091119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.259346 (E_RNA) where: Base-Base interactions energy: -362.063 where: short stacking energy: -130.839 Base-Backbone interact. energy: 0.121 local terms energy: -120.317906 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -445.440927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.440927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787601 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -133.022 Base-Backbone interact. energy: -1.078 local terms energy: -107.957953 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -422.184601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.184601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.703120 (E_RNA) where: Base-Base interactions energy: -326.320 where: short stacking energy: -115.727 Base-Backbone interact. energy: 3.118 local terms energy: -101.501482 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 2.519 (S_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: 263 Temperature: 0.900000 Total energy: -579.440410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577719 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.291 local terms energy: -154.380056 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -574.627760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758308 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.035 local terms energy: -159.459252 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.510 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -567.126378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212211 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.065 local terms energy: -159.231101 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -550.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395356 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.021 local terms energy: -151.265532 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -548.328667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954579 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.471 local terms energy: -151.484097 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -49.093 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -486.701269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724940 (E_RNA) where: Base-Base interactions energy: -347.259 where: short stacking energy: -133.175 Base-Backbone interact. energy: -2.355 local terms energy: -139.110849 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -482.654077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.654077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572571 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -133.275 Base-Backbone interact. energy: 1.148 local terms energy: -131.372331 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -451.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.401170 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.565 local terms energy: -116.443898 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -487.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006106 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.256 local terms energy: -116.545048 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.913 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -407.798779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787171 (E_RNA) where: Base-Base interactions energy: -300.250 where: short stacking energy: -109.408 Base-Backbone interact. energy: 5.220 local terms energy: -119.757338 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -575.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040758 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.000 local terms energy: -161.705995 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -573.045363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293436 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.011 local terms energy: -163.442640 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -563.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244912 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.057 local terms energy: -166.582330 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.234 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -549.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.340720 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.003 local terms energy: -151.303561 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -568.198388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383492 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -155.127879 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -500.733010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.808428 (E_RNA) where: Base-Base interactions energy: -357.899 where: short stacking energy: -132.092 Base-Backbone interact. energy: 3.018 local terms energy: -146.928404 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -461.861344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.861344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377842 (E_RNA) where: Base-Base interactions energy: -347.327 where: short stacking energy: -122.405 Base-Backbone interact. energy: 2.688 local terms energy: -117.739126 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -31.426 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -476.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453619 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -125.913 Base-Backbone interact. energy: 6.061 local terms energy: -134.364565 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -474.065694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215483 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -130.897 Base-Backbone interact. energy: -1.995 local terms energy: -119.852867 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 2.150 (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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -405.295835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.295835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.469129 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -112.397 Base-Backbone interact. energy: 2.528 local terms energy: -105.604114 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -579.460412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674811 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.024 local terms energy: -168.122717 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -561.271498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363968 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.048 local terms energy: -146.097789 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.518 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: 265 Temperature: 1.000000 Total energy: -572.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076035 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.000 local terms energy: -165.786302 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.163 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -548.298834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647143 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.480 local terms energy: -153.188516 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -550.305369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670791 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.003 local terms energy: -150.794797 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -484.177663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.423562 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -131.569 Base-Backbone interact. energy: -0.007 local terms energy: -120.583904 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -487.750437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766498 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.786 local terms energy: -130.989215 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -35.765 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -474.061980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429602 (E_RNA) where: Base-Base interactions energy: -352.005 where: short stacking energy: -133.665 Base-Backbone interact. energy: -1.147 local terms energy: -130.779895 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -474.097413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.312501 (E_RNA) where: Base-Base interactions energy: -343.676 where: short stacking energy: -129.179 Base-Backbone interact. energy: 0.838 local terms energy: -132.474865 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -32.516 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -385.670075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.719836 (E_RNA) where: Base-Base interactions energy: -285.226 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.093 local terms energy: -105.400637 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -573.881741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234981 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.010 local terms energy: -159.232463 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -576.833158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194827 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.004 local terms energy: -165.244070 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -565.678219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075007 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.007 local terms energy: -164.442676 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.706 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -560.277871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528001 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.002 local terms energy: -152.007206 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -552.466050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.751367 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.225 local terms energy: -151.317837 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.309 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -484.825761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.258601 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.055 local terms energy: -125.736177 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.103 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -475.869324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.869324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.505045 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.822 local terms energy: -134.955100 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -479.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361642 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -133.068 Base-Backbone interact. energy: 0.473 local terms energy: -137.219840 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -405.105543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.105543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.306130 (E_RNA) where: Base-Base interactions energy: -301.754 where: short stacking energy: -109.798 Base-Backbone interact. energy: 3.584 local terms energy: -111.136039 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -458.045268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.336047 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.350 local terms energy: -112.206496 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.112 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -576.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038098 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.205 local terms energy: -163.576786 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -568.972219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066910 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.004 local terms energy: -154.861406 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -570.640452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891627 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.003 local terms energy: -163.580400 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -557.727741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039630 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.005 local terms energy: -159.223829 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -542.517400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759137 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.030 local terms energy: -148.690665 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -494.207331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139776 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.568 local terms energy: -127.767865 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -460.320109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.320109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.749547 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -129.503 Base-Backbone interact. energy: 1.168 local terms energy: -122.857844 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -474.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359683 (E_RNA) where: Base-Base interactions energy: -352.363 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.880 local terms energy: -124.116358 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -396.012349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.614160 (E_RNA) where: Base-Base interactions energy: -288.645 where: short stacking energy: -113.357 Base-Backbone interact. energy: 1.082 local terms energy: -114.075475 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -459.425344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.996571 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -122.341 Base-Backbone interact. energy: 6.645 local terms energy: -129.941810 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.852 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -579.815790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924451 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.006 local terms energy: -166.168052 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -562.448516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650264 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.025 local terms energy: -158.816555 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -51.076 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -574.132487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580670 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.002 local terms energy: -161.970010 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.751 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: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -551.122892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480547 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -144.103011 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -547.811828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632965 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.059 local terms energy: -158.574691 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -497.481827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.481827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358349 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -134.557 Base-Backbone interact. energy: 0.380 local terms energy: -126.670028 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.117 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -509.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592223 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -143.137 Base-Backbone interact. energy: 2.041 local terms energy: -145.376714 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.873 (S_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: 268 Temperature: 1.250000 Total energy: -460.449024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.113403 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.120 local terms energy: -135.240908 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -461.979579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.979579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.488176 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -122.197 Base-Backbone interact. energy: 1.903 local terms energy: -134.518736 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -33.084 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -362.811783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.811783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547102 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -85.766 Base-Backbone interact. energy: 0.777 local terms energy: -109.898057 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -580.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.536536 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.003 local terms energy: -163.882467 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -570.315697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614964 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.043 local terms energy: -159.758163 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.166 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -559.582897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766119 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.591 local terms energy: -156.559442 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.793 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -557.719655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935603 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.362 local terms energy: -153.913052 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -548.052599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762794 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.029 local terms energy: -146.795485 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.223 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -490.748780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.759352 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.654 local terms energy: -130.428815 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -489.752857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249744 (E_RNA) where: Base-Base interactions energy: -359.930 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.781 local terms energy: -130.538769 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.097 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -460.417698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.417698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.615369 (E_RNA) where: Base-Base interactions energy: -328.972 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.567 local terms energy: -133.076340 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 2.198 (S_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: 269 Temperature: 1.300000 Total energy: -439.476032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.476032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.353675 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.147 local terms energy: -114.346534 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.630 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -389.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842024 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.245 local terms energy: -104.761636 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 4.905 (S_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: 270 Temperature: 0.900000 Total energy: -581.892060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048316 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.001 local terms energy: -161.904754 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.496 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -560.790426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983114 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.100 local terms energy: -154.528422 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -45.962 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -564.030705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291829 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.001 local terms energy: -159.457940 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -548.415282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628514 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.591 local terms energy: -160.381091 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -561.448010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761354 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.003 local terms energy: -156.689700 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.520 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -483.177584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264319 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -126.545 Base-Backbone interact. energy: 0.499 local terms energy: -133.825708 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -497.831592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407401 (E_RNA) where: Base-Base interactions energy: -356.018 where: short stacking energy: -137.394 Base-Backbone interact. energy: 2.124 local terms energy: -144.512703 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -469.599334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.205305 (E_RNA) where: Base-Base interactions energy: -330.359 where: short stacking energy: -120.398 Base-Backbone interact. energy: 1.248 local terms energy: -144.093833 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -31.927 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: 270 Temperature: 1.300000 Total energy: -423.771175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.771175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646561 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.134 local terms energy: -117.740253 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 6.875 (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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -373.253225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.253225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671327 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -102.492 Base-Backbone interact. energy: 1.932 local terms energy: -107.200120 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -578.618783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825077 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -163.038717 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.323 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -557.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021073 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.214 local terms energy: -154.243900 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -45.928 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -561.373554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482918 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.004 local terms energy: -152.509899 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -563.598311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146778 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.361 local terms energy: -155.468936 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.236 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: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -546.742242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958644 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.019 local terms energy: -150.219538 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -496.731493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501554 (E_RNA) where: Base-Base interactions energy: -358.512 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.739 local terms energy: -141.583970 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -494.167062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.167062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973726 (E_RNA) where: Base-Base interactions energy: -367.900 where: short stacking energy: -139.593 Base-Backbone interact. energy: 5.151 local terms energy: -132.225492 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -35.212 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -448.633501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459096 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -115.015 Base-Backbone interact. energy: 3.308 local terms energy: -130.318605 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -431.738593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336550 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -120.608 Base-Backbone interact. energy: 0.195 local terms energy: -109.271984 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 8.598 (S_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: 271 Temperature: 1.350000 Total energy: -353.181841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.181841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.138615 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -101.671 Base-Backbone interact. energy: 0.746 local terms energy: -98.253701 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -567.595511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838945 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.391 local terms energy: -151.798596 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -48.995 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -567.742082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855932 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.321 local terms energy: -160.599176 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -567.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980813 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.242 local terms energy: -159.457758 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -555.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184089 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.246 local terms energy: -159.497564 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.313 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -512.061929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.280633 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.173 local terms energy: -139.201049 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -534.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.783934 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.050 local terms energy: -144.515853 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.610 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.485210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.485210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.945530 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.518 local terms energy: -130.551838 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -477.266427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.693548 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -126.667 Base-Backbone interact. energy: 1.061 local terms energy: -125.292938 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.412 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -435.337682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.337682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.101750 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -121.794 Base-Backbone interact. energy: -1.109 local terms energy: -120.674155 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 5.764 (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: 272 Temperature: 1.350000 Total energy: -359.480459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.815356 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -100.659 Base-Backbone interact. energy: 7.603 local terms energy: -105.950133 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -572.639188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429403 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.009 local terms energy: -162.047578 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -565.837804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188704 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.363875 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -560.504699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800505 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.578 local terms energy: -149.209975 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -553.743320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970506 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.578 local terms energy: -145.270962 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -503.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081551 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -143.357 Base-Backbone interact. energy: 0.372 local terms energy: -138.866106 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -526.587963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.587963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975864 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.011 local terms energy: -143.733231 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -47.517 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -481.586435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.714268 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -126.203 Base-Backbone interact. energy: 2.434 local terms energy: -129.359983 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -472.747221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.290629 (E_RNA) where: Base-Base interactions energy: -347.747 where: short stacking energy: -126.194 Base-Backbone interact. energy: 0.475 local terms energy: -126.019178 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -425.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.737286 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.358 local terms energy: -116.064295 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 11.495 (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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -365.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.375509 (E_RNA) where: Base-Base interactions energy: -280.840 where: short stacking energy: -105.832 Base-Backbone interact. energy: 1.680 local terms energy: -90.400502 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -579.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406648 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.200 local terms energy: -162.767385 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.313 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -572.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736576 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -154.604070 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.578 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -551.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553187 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.125 local terms energy: -149.374937 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -45.102 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -565.763951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.763951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934288 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.172 local terms energy: -165.574169 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -543.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424611 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.025 local terms energy: -155.155819 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -508.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528891 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.636 local terms energy: -128.231153 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -481.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.462588 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -136.641 Base-Backbone interact. energy: 0.630 local terms energy: -133.232293 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -476.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471863 (E_RNA) where: Base-Base interactions energy: -340.843 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.081 local terms energy: -137.547047 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.270 (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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -439.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.261559 (E_RNA) where: Base-Base interactions energy: -326.682 where: short stacking energy: -128.814 Base-Backbone interact. energy: -0.599 local terms energy: -121.980324 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 9.838 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -357.090524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.815439 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -105.260 Base-Backbone interact. energy: 2.157 local terms energy: -116.628979 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -574.728213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049661 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.096 local terms energy: -158.744097 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.020 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -568.526236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796188 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.002 local terms energy: -146.654471 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -565.375861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495654 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.280 local terms energy: -158.362972 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -49.397 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -550.080984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353168 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.017 local terms energy: -151.973491 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -541.594180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313689 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.023 local terms energy: -148.708192 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -45.917 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -518.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.407588 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -133.825 Base-Backbone interact. energy: -1.180 local terms energy: -148.288900 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -490.745761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.921049 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.840 local terms energy: -135.412096 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -33.651 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -481.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.228810 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -135.700 Base-Backbone interact. energy: 3.077 local terms energy: -128.551250 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -419.013493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.013493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.049584 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.307 local terms energy: -122.447302 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -358.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125799 (E_RNA) where: Base-Base interactions energy: -261.306 where: short stacking energy: -85.890 Base-Backbone interact. energy: 2.701 local terms energy: -108.663563 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -575.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034947 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.240 local terms energy: -165.543671 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.761 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -570.768351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163744 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.007 local terms energy: -163.266288 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -567.631200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914853 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.004 local terms energy: -161.298882 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -554.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875416 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.167 local terms energy: -149.286384 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -531.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287528 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -150.569 Base-Backbone interact. energy: 0.979 local terms energy: -142.638429 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -497.565092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870288 (E_RNA) where: Base-Base interactions energy: -368.633 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.494 local terms energy: -130.047568 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -481.805032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.805032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393162 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -135.996 Base-Backbone interact. energy: 6.738 local terms energy: -121.667417 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -476.638289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.638289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636982 (E_RNA) where: Base-Base interactions energy: -347.904 where: short stacking energy: -126.055 Base-Backbone interact. energy: 4.111 local terms energy: -133.844109 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -435.160300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.160300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.018174 (E_RNA) where: Base-Base interactions energy: -332.093 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.510 local terms energy: -111.414649 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 8.858 (S_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: 276 Temperature: 1.350000 Total energy: -351.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571563 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.873 local terms energy: -95.269825 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -577.619416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873427 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.019 local terms energy: -160.790053 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.492 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -562.925470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014117 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.157 local terms energy: -158.192638 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -562.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482821 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.201 local terms energy: -156.278848 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.079 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -542.231157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.577316 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.439 local terms energy: -150.022923 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.135 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -541.434863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.434863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855467 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -139.741573 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -494.611141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236919 (E_RNA) where: Base-Base interactions energy: -354.802 where: short stacking energy: -136.594 Base-Backbone interact. energy: 0.063 local terms energy: -143.717376 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -497.615747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.120856 (E_RNA) where: Base-Base interactions energy: -363.078 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.881 local terms energy: -134.161176 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -440.777781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.777781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141286 (E_RNA) where: Base-Base interactions energy: -325.956 where: short stacking energy: -128.889 Base-Backbone interact. energy: 5.869 local terms energy: -127.054572 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 6.364 (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: 277 Temperature: 1.300000 Total energy: -471.653770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.653770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019072 (E_RNA) where: Base-Base interactions energy: -345.947 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.492 local terms energy: -126.580393 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -364.086570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254326 (E_RNA) where: Base-Base interactions energy: -272.993 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.265 local terms energy: -95.996389 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.130 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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -587.078379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276108 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.176 local terms energy: -171.042877 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -52.215 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -568.148571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475943 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.015 local terms energy: -158.055386 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -566.830016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.564456 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.003 local terms energy: -157.486922 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.886 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -547.417590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590467 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.051 local terms energy: -144.364962 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -544.677218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083115 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.071 local terms energy: -155.009014 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -504.829100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.829100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015393 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.269 local terms energy: -138.715203 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -494.302474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.302474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577585 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -132.803 Base-Backbone interact. energy: -1.974 local terms energy: -130.912814 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -37.458 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -427.554820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.554820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.867323 (E_RNA) where: Base-Base interactions energy: -306.131 where: short stacking energy: -118.946 Base-Backbone interact. energy: -0.670 local terms energy: -126.066103 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 5.313 (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: 278 Temperature: 1.300000 Total energy: -463.216890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.216890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045466 (E_RNA) where: Base-Base interactions energy: -343.983 where: short stacking energy: -126.625 Base-Backbone interact. energy: 1.264 local terms energy: -122.326416 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.996 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -361.650213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.650213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959791 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -94.514 Base-Backbone interact. energy: 1.673 local terms energy: -96.389038 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -577.294869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454959 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.003 local terms energy: -164.184041 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -582.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304449 (E_RNA) where: Base-Base interactions energy: -423.288 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.642 local terms energy: -158.374603 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.736 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -559.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125407 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.005 local terms energy: -160.540287 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.799 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -557.775807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032663 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.015 local terms energy: -160.564582 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -550.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.208246 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.125 local terms energy: -156.325328 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -499.017922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.017922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579911 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.747 local terms energy: -138.796621 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -37.269 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -490.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534533 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -134.337 Base-Backbone interact. energy: 2.364 local terms energy: -137.937234 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -452.440987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.440987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.919885 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -128.334 Base-Backbone interact. energy: 1.367 local terms energy: -125.564116 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -410.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.565356 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.647 local terms energy: -123.708339 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 13.859 (S_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: 279 Temperature: 1.350000 Total energy: -382.454292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852993 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -100.980 Base-Backbone interact. energy: -1.152 local terms energy: -92.673530 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -576.128453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228169 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.124 local terms energy: -163.427229 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.607 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -584.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643686 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.001 local terms energy: -173.095952 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -569.344236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945717 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.879738 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.601 (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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -557.170511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299545 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.352 local terms energy: -162.649831 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -552.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555266 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.065 local terms energy: -156.789986 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -484.515833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.515833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.277856 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.142 local terms energy: -131.308342 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -31.542 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -489.905821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427951 (E_RNA) where: Base-Base interactions energy: -352.198 where: short stacking energy: -137.435 Base-Backbone interact. energy: 0.782 local terms energy: -143.224726 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -467.097480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.648751 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -128.082 Base-Backbone interact. energy: 1.634 local terms energy: -136.305294 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 2.551 (S_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: 280 Temperature: 1.300000 Total energy: -407.701866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.701866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.158630 (E_RNA) where: Base-Base interactions energy: -294.882 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.661 local terms energy: -120.615535 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -362.443912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.443912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.626483 (E_RNA) where: Base-Base interactions energy: -278.001 where: short stacking energy: -96.339 Base-Backbone interact. energy: 0.440 local terms energy: -92.856616 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -575.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248382 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.010 local terms energy: -160.681549 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.896 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -567.923744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152967 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.003 local terms energy: -157.912807 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.062 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: 281 Temperature: 1.000000 Total energy: -566.460818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684037 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.013 local terms energy: -152.681216 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -46.826 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: 281 Temperature: 1.050000 Total energy: -556.810605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236617 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.216 local terms energy: -159.470406 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -550.551632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757328 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.257 local terms energy: -142.246056 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -496.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987868 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.074 local terms energy: -133.874115 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -505.207208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.207208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904272 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.969 local terms energy: -141.255560 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -474.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.835210 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -130.693 Base-Backbone interact. energy: -3.511 local terms energy: -129.278063 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -32.872 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -383.397773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.397773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.886847 (E_RNA) where: Base-Base interactions energy: -292.403 where: short stacking energy: -113.277 Base-Backbone interact. energy: -1.025 local terms energy: -97.458934 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -401.521387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.512608 (E_RNA) where: Base-Base interactions energy: -295.134 where: short stacking energy: -104.389 Base-Backbone interact. energy: 0.303 local terms energy: -113.681465 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -23.522 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -576.999544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172516 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.128 local terms energy: -165.401933 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.862 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -576.309758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640504 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.234 local terms energy: -160.186066 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -566.795290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135593 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.005 local terms energy: -165.336504 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -553.643439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979864 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.384 local terms energy: -158.159651 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.170 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -500.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073659 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.602 local terms energy: -128.214061 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -536.250622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601279 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.298 local terms energy: -140.115776 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -484.061377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.061377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205862 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -129.085 Base-Backbone interact. energy: 1.529 local terms energy: -126.426769 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -479.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.844895 (E_RNA) where: Base-Base interactions energy: -355.098 where: short stacking energy: -138.844 Base-Backbone interact. energy: 0.302 local terms energy: -130.049607 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -370.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.465593 (E_RNA) where: Base-Base interactions energy: -280.206 where: short stacking energy: -100.650 Base-Backbone interact. energy: 5.283 local terms energy: -99.554132 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -413.957596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.033174 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.131 local terms energy: -121.698346 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -580.984791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.984791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074884 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.631 local terms energy: -162.044866 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -575.845464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159455 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -165.389293 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -568.489315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773792 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.052 local terms energy: -163.534511 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.401018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598633 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.004 local terms energy: -151.679721 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.041 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -506.401499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.401499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593348 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -131.305 Base-Backbone interact. energy: 0.720 local terms energy: -149.569677 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -35.265 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -530.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156886 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.014 local terms energy: -146.675805 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -489.694933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.694933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765150 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -137.183 Base-Backbone interact. energy: -1.100 local terms energy: -125.602651 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -472.556249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.991759 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -127.040 Base-Backbone interact. energy: -2.637 local terms energy: -129.649944 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -379.811848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875871 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -106.377 Base-Backbone interact. energy: 1.587 local terms energy: -98.315176 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -412.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496457 (E_RNA) where: Base-Base interactions energy: -302.368 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.806 local terms energy: -115.321903 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -568.758667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874442 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.316704 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -574.498369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630022 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.088 local terms energy: -161.433578 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -548.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481896 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -160.811 Base-Backbone interact. energy: 0.081 local terms energy: -158.573469 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.753 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: 284 Temperature: 1.050000 Total energy: -545.418438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.418438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902412 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.004 local terms energy: -148.910763 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.121 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -553.084704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.084704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410771 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.532 local terms energy: -157.454868 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -480.971694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.971694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227806 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.616 local terms energy: -132.719563 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -39.700 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -486.052560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.836021 (E_RNA) where: Base-Base interactions energy: -360.538 where: short stacking energy: -140.543 Base-Backbone interact. energy: -1.378 local terms energy: -126.920770 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 2.783 (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: 284 Temperature: 1.250000 Total energy: -480.816843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102970 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -138.840 Base-Backbone interact. energy: -1.802 local terms energy: -129.028451 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -430.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.215003 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -119.020 Base-Backbone interact. energy: 1.327 local terms energy: -111.307820 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -370.042948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.042948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297776 (E_RNA) where: Base-Base interactions energy: -277.017 where: short stacking energy: -96.837 Base-Backbone interact. energy: 1.066 local terms energy: -104.346805 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 10.255 (S_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: 285 Temperature: 0.900000 Total energy: -576.403961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483456 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -162.547484 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -571.249088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.392310 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.229 local terms energy: -152.543579 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.927 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: 285 Temperature: 1.000000 Total energy: -560.781293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875160 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.042 local terms energy: -152.680443 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -565.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126416 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.219 local terms energy: -152.433921 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -546.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430779 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.009 local terms energy: -145.953454 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.136 (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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -506.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671344 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -145.646 Base-Backbone interact. energy: 3.016 local terms energy: -135.305286 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -486.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.997637 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.171 local terms energy: -138.906663 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.497 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -485.031547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649335 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.202 local terms energy: -127.438331 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -423.691110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.691110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725806 (E_RNA) where: Base-Base interactions energy: -304.790 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.541 local terms energy: -123.394577 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 5.035 (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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -386.615207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.382201 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -103.658 Base-Backbone interact. energy: 2.483 local terms energy: -108.531090 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 4.767 (S_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: 286 Temperature: 0.900000 Total energy: -569.729143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859682 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.043 local terms energy: -162.401755 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -570.115013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463130 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.006 local terms energy: -155.466170 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.359 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -550.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655546 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.301 local terms energy: -155.436437 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -563.962252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087574 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.124 local terms energy: -146.216157 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057489 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.020 local terms energy: -160.620205 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -485.871449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504932 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -132.843 Base-Backbone interact. energy: 0.091 local terms energy: -128.984595 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -486.280803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231406 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -132.506 Base-Backbone interact. energy: -2.452 local terms energy: -131.811962 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 2.951 (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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -477.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340825 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -124.905 Base-Backbone interact. energy: 4.363 local terms energy: -136.864897 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.477 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -410.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.974890 (E_RNA) where: Base-Base interactions energy: -307.755 where: short stacking energy: -112.056 Base-Backbone interact. energy: 0.099 local terms energy: -116.318520 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 13.924 (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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -396.957063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.957063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.587354 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -103.885 Base-Backbone interact. energy: -1.599 local terms energy: -104.041816 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 5.630 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -579.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415773 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.761653 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -566.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619658 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.002 local terms energy: -153.694602 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -573.556032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713450 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.003 local terms energy: -160.608723 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.256 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -556.549257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673332 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.010 local terms energy: -153.960479 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -550.548815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784562 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.001 local terms energy: -153.343233 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -501.898662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.610352 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -136.985 Base-Backbone interact. energy: -1.595 local terms energy: -134.983360 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.712 (S_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: 287 Temperature: 1.200000 Total energy: -493.565364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.565364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031853 (E_RNA) where: Base-Base interactions energy: -356.040 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.582 local terms energy: -139.574078 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -38.323 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -482.426943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.420678 (E_RNA) where: Base-Base interactions energy: -353.788 where: short stacking energy: -139.101 Base-Backbone interact. energy: 0.710 local terms energy: -133.343114 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 3.994 (S_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: 287 Temperature: 1.300000 Total energy: -414.659143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.659143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.510695 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -110.588 Base-Backbone interact. energy: -1.198 local terms energy: -121.801685 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -34.415 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -382.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.210624 (E_RNA) where: Base-Base interactions energy: -290.219 where: short stacking energy: -105.449 Base-Backbone interact. energy: 0.903 local terms energy: -97.894680 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -569.189707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387891 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -160.791202 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.131 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -576.997275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174626 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.131 local terms energy: -171.675187 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.233 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -565.074975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305081 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.291 local terms energy: -157.824845 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.106 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -552.799402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988543 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -154.933 Base-Backbone interact. energy: 0.119 local terms energy: -157.679079 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -558.313786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495093 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.159 local terms energy: -148.583367 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -510.471524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548595 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -146.852 Base-Backbone interact. energy: 1.168 local terms energy: -134.930723 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -42.057 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -489.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.050125 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.964 local terms energy: -128.002534 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 2.170 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -478.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475005 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -135.114 Base-Backbone interact. energy: 4.154 local terms energy: -144.878609 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -37.048 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -403.424099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.424099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.636161 (E_RNA) where: Base-Base interactions energy: -293.509 where: short stacking energy: -108.690 Base-Backbone interact. energy: 1.518 local terms energy: -123.644822 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -370.680522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.680522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117628 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.760 local terms energy: -106.345920 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -576.671116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.896798 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.042 local terms energy: -156.782778 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -574.328651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633749 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.002 local terms energy: -170.602734 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -560.555066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721017 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.032 local terms energy: -147.402927 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.713 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -563.279450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413518 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.072 local terms energy: -152.748173 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -544.021635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555989 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -155.133 Base-Backbone interact. energy: 0.598 local terms energy: -152.654441 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -509.876550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282714 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -150.857 Base-Backbone interact. energy: 1.087 local terms energy: -132.889575 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.754 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -495.450010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869040 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.823 local terms energy: -139.587594 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.640 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -474.152743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.152743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641900 (E_RNA) where: Base-Base interactions energy: -342.341 where: short stacking energy: -129.777 Base-Backbone interact. energy: 0.799 local terms energy: -134.099858 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 1.489 (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: 289 Temperature: 1.300000 Total energy: -417.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.723528 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -108.576 Base-Backbone interact. energy: -1.325 local terms energy: -112.164964 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -358.211910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.211910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.308843 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -92.294 Base-Backbone interact. energy: -1.937 local terms energy: -106.165928 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -582.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740810 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.187222 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -566.197260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535090 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.049 local terms energy: -152.865565 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -546.782470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023207 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.498 local terms energy: -160.442387 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -547.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638336 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.058 local terms energy: -145.899483 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -527.678091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368090 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -147.366 Base-Backbone interact. energy: 0.856 local terms energy: -140.642835 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -546.373645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.695776 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -149.977855 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -479.612237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.521307 (E_RNA) where: Base-Base interactions energy: -346.759 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.403 local terms energy: -137.664189 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -496.753474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373184 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.121 local terms energy: -127.265671 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -426.763898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.763898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.274841 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.965 local terms energy: -112.530433 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -34.779 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -371.112460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.062483 (E_RNA) where: Base-Base interactions energy: -254.528 where: short stacking energy: -93.475 Base-Backbone interact. energy: 0.584 local terms energy: -123.117818 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -576.168405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425991 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.001 local terms energy: -158.181431 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -575.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738624 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.016 local terms energy: -162.616144 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -568.858632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970148 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.004 local terms energy: -153.486600 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.706 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -526.327700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789454 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -152.249 Base-Backbone interact. energy: -1.302 local terms energy: -130.450005 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -540.662852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.662852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.087034 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.061 local terms energy: -148.225827 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -541.187735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691329 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -157.543 Base-Backbone interact. energy: 0.125 local terms energy: -154.080495 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.229 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -470.405725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733215 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.026 local terms energy: -129.074984 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 2.327 (S_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: 291 Temperature: 1.250000 Total energy: -438.355146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.360019 (E_RNA) where: Base-Base interactions energy: -326.508 where: short stacking energy: -131.835 Base-Backbone interact. energy: -1.769 local terms energy: -116.082326 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -480.534284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.655510 (E_RNA) where: Base-Base interactions energy: -352.779 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.516 local terms energy: -128.360499 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.836 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -347.080140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.631448 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -90.842 Base-Backbone interact. energy: -2.088 local terms energy: -95.729663 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 8.551 (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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -578.456243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608811 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.122 local terms energy: -157.628517 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -52.322 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -562.793816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024279 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.260 local terms energy: -156.063118 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -560.747583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167882 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.016 local terms energy: -157.869610 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -51.762 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -512.241840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.241840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.555421 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.675 local terms energy: -148.364858 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.637 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -538.686525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379006 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.095 local terms energy: -150.990880 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.639 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -550.482565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864786 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.667 local terms energy: -155.637534 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -464.842986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466203 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.206 local terms energy: -129.425421 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -432.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.958562 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -122.003 Base-Backbone interact. energy: -1.052 local terms energy: -118.989557 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -38.605 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -476.398259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.398259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.673781 (E_RNA) where: Base-Base interactions energy: -333.640 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.984 local terms energy: -143.049667 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -337.709471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.709471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.068051 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.539 local terms energy: -100.573144 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -581.991609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247055 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.005 local terms energy: -166.725255 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -577.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112831 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.293 local terms energy: -164.013734 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -552.659925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436451 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.028 local terms energy: -149.729462 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -555.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821914 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.008 local terms energy: -161.162869 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -505.835523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388157 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -127.818 Base-Backbone interact. energy: 1.646 local terms energy: -146.180388 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -537.802172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581046 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.004 local terms energy: -149.508828 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -483.828142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.828142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.886977 (E_RNA) where: Base-Base interactions energy: -356.437 where: short stacking energy: -130.075 Base-Backbone interact. energy: 2.745 local terms energy: -131.194520 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -35.603 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -443.138523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.138523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.205749 (E_RNA) where: Base-Base interactions energy: -317.866 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.196 local terms energy: -133.143060 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -454.731487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.731487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.486672 (E_RNA) where: Base-Base interactions energy: -346.097 where: short stacking energy: -124.731 Base-Backbone interact. energy: 3.374 local terms energy: -114.763143 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.370 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -331.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.055680 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.732 local terms energy: -104.931651 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.514880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518811 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.065 local terms energy: -161.522749 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -571.380042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735752 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.002 local terms energy: -166.966626 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.510 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -563.765049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000184 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.003 local terms energy: -147.174878 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -554.929228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353263 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.316 local terms energy: -154.548332 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -547.758348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.758348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281899 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.048 local terms energy: -151.515063 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.014 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -505.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.571205 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.095 local terms energy: -131.046231 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -484.255888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.255888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906809 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.809 local terms energy: -127.092103 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -443.053280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.053280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.313815 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -118.847 Base-Backbone interact. energy: -1.014 local terms energy: -134.007390 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -490.127695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937203 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.423 local terms energy: -121.142482 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -370.748805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007148 (E_RNA) where: Base-Base interactions energy: -273.704 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.738 local terms energy: -106.145388 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -582.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326133 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.046 local terms energy: -170.303218 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.735 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -573.499213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825194 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.008 local terms energy: -163.994636 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.299 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -570.774265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034205 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.001 local terms energy: -157.657497 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.260 (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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -564.556813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860989 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.922648 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -539.141351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349350 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.001 local terms energy: -145.038114 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -505.330657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.330657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220733 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -131.239 Base-Backbone interact. energy: 0.410 local terms energy: -140.409449 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.890 (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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -482.173717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596451 (E_RNA) where: Base-Base interactions energy: -365.688 where: short stacking energy: -141.533 Base-Backbone interact. energy: 3.165 local terms energy: -123.602399 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 3.423 (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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -474.538121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.538121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027232 (E_RNA) where: Base-Base interactions energy: -339.009 where: short stacking energy: -125.990 Base-Backbone interact. energy: -1.163 local terms energy: -134.856103 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -32.904 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -436.954396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629920 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -118.063 Base-Backbone interact. energy: -1.300 local terms energy: -134.395050 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 9.676 (S_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: 295 Temperature: 1.350000 Total energy: -369.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.532999 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -94.787 Base-Backbone interact. energy: -1.185 local terms energy: -92.223063 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -581.050632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175758 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -166.760 Base-Backbone interact. energy: 0.090 local terms energy: -158.927278 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.249 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -572.790719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017534 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.619 local terms energy: -163.831510 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -569.142301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.142301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268171 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -156.903 Base-Backbone interact. energy: -1.779 local terms energy: -170.104067 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -552.565223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915508 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.402 local terms energy: -155.437949 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -544.733109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959666 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.017 local terms energy: -139.564421 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -507.399148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672404 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -135.865 Base-Backbone interact. energy: 0.327 local terms energy: -132.442542 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -486.450842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.450842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.343620 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.873 local terms energy: -124.301379 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -32.004 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -470.770484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.770484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.634018 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -124.658 Base-Backbone interact. energy: 2.153 local terms energy: -133.571855 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.027 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -430.140735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.140735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279920 (E_RNA) where: Base-Base interactions energy: -309.789 where: short stacking energy: -116.567 Base-Backbone interact. energy: -1.197 local terms energy: -127.293175 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 8.139 (S_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: 296 Temperature: 1.350000 Total energy: -386.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.636988 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -90.925 Base-Backbone interact. energy: 0.781 local terms energy: -117.250151 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -585.458487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506111 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -166.025825 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -574.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267709 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.002 local terms energy: -163.694332 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.822 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -563.261967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590595 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.045 local terms energy: -156.157769 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.329 (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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -556.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508995 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.009 local terms energy: -152.996839 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.256 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -532.085510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635254 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -152.795 Base-Backbone interact. energy: 1.203 local terms energy: -139.975365 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.550 (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: 297 Temperature: 1.150000 Total energy: -501.957222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.957222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493021 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.710 local terms energy: -138.716604 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -495.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.263292 (E_RNA) where: Base-Base interactions energy: -362.594 where: short stacking energy: -133.859 Base-Backbone interact. energy: -3.069 local terms energy: -130.599804 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -37.613 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -466.899850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.736269 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -127.073 Base-Backbone interact. energy: 0.442 local terms energy: -131.687273 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -421.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.546951 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.925 local terms energy: -123.773855 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 6.311 (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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -405.770795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.303309 (E_RNA) where: Base-Base interactions energy: -301.156 where: short stacking energy: -116.129 Base-Backbone interact. energy: -1.557 local terms energy: -108.590366 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 5.533 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -585.132650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255133 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.913437 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.156417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322109 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.460 local terms energy: -152.944897 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -568.582359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785161 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -149.363432 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -549.533819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986186 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.287 local terms energy: -152.913382 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.737 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -525.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.639089 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.667 local terms energy: -145.640025 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -39.567 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -528.077640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.077640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349223 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.009 local terms energy: -145.063652 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -499.635162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.635162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387354 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -132.046 Base-Backbone interact. energy: 0.959 local terms energy: -131.315145 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -491.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.082097 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.331 local terms energy: -111.174580 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -33.894 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -423.527393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.527393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.965779 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -127.046 Base-Backbone interact. energy: 2.004 local terms energy: -108.758614 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -443.024541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.394138 (E_RNA) where: Base-Base interactions energy: -330.239 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.254 local terms energy: -112.901472 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -31.308 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -582.131444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316962 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.009 local terms energy: -168.151028 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.427 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -582.165746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185147 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.123 local terms energy: -167.670315 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -559.006596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306428 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.282 local terms energy: -155.904615 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -556.275113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307849 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -150.871981 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -526.438166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.753943 (E_RNA) where: Base-Base interactions energy: -394.553 where: short stacking energy: -148.264 Base-Backbone interact. energy: -1.069 local terms energy: -131.155709 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -518.134733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.754377 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.407 local terms energy: -136.428577 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.379 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -530.781444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.781444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845119 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.557 local terms energy: -131.162143 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -439.221058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147492 (E_RNA) where: Base-Base interactions energy: -321.770 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.730 local terms energy: -124.647592 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 7.926 (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: 299 Temperature: 1.300000 Total energy: -463.201751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.201751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.846943 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.284 local terms energy: -122.728833 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -464.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730457 (E_RNA) where: Base-Base interactions energy: -343.425 where: short stacking energy: -124.828 Base-Backbone interact. energy: 1.100 local terms energy: -123.405244 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.788 (S_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: 300 Temperature: 0.900000 Total energy: -574.826562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923729 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.287 local terms energy: -158.154820 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -567.888666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097072 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.002 local terms energy: -165.219035 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -564.807938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942250 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.280 local terms energy: -160.685080 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.314 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -560.246031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.246031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353486 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.660 local terms energy: -144.579453 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -520.595433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.820107 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -148.628 Base-Backbone interact. energy: 0.496 local terms energy: -137.744635 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -508.330091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.015267 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -144.080 Base-Backbone interact. energy: 1.966 local terms energy: -139.523096 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -534.363461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163796 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.176 local terms energy: -147.801451 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -449.564596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.564596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098604 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -125.337 Base-Backbone interact. energy: -1.612 local terms energy: -120.965765 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -463.529376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.754064 (E_RNA) where: Base-Base interactions energy: -348.808 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.541 local terms energy: -116.404620 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -445.469432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.469432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.797574 (E_RNA) where: Base-Base interactions energy: -342.416 where: short stacking energy: -134.122 Base-Backbone interact. energy: 1.808 local terms energy: -106.189772 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 1.328 (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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -573.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978137 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.157 local terms energy: -162.283753 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.366 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -573.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948700 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.049 local terms energy: -161.278551 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.241 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -561.798231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910557 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.001 local terms energy: -159.390466 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -46.666 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -554.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276269 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.077 local terms energy: -152.972669 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -521.307765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779943 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -137.459 Base-Backbone interact. energy: 2.468 local terms energy: -136.887955 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -36.562 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -533.686176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.879205 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.032 local terms energy: -130.765024 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -489.937265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382981 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -134.022 Base-Backbone interact. energy: -1.149 local terms energy: -129.252596 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.309 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -480.134792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.134792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.886572 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -137.448 Base-Backbone interact. energy: 0.106 local terms energy: -125.227879 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -459.076578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.076578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623618 (E_RNA) where: Base-Base interactions energy: -334.785 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.473 local terms energy: -127.364736 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -460.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.262404 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.693 local terms energy: -118.917741 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -579.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328248 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.127 local terms energy: -164.979992 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.339 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -569.762614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966390 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.000 local terms energy: -158.830868 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.224 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -553.501907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821522 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.005 local terms energy: -147.865123 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.169 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -550.840431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380971 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.106 local terms energy: -150.932820 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -539.124444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639242 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.003 local terms energy: -151.737901 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -500.327637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.327637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027379 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -130.987 Base-Backbone interact. energy: -1.684 local terms energy: -136.200943 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -37.507 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -496.724400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241928 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -140.073 Base-Backbone interact. energy: 1.608 local terms energy: -136.189267 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -469.411209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.717011 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -122.321 Base-Backbone interact. energy: 0.378 local terms energy: -127.928108 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -470.749465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.749465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.528159 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.326 local terms energy: -123.545843 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -424.167072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.208627 (E_RNA) where: Base-Base interactions energy: -311.620 where: short stacking energy: -116.627 Base-Backbone interact. energy: -1.082 local terms energy: -115.506487 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -582.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853529 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.001 local terms energy: -156.704144 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -574.523043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815133 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.001 local terms energy: -162.247382 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.940068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994218 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.421 local terms energy: -150.070211 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -556.504708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965831 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -154.793057 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -538.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326264 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -156.880 Base-Backbone interact. energy: 0.813 local terms energy: -139.079598 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -45.991 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -504.629452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400846 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.681 local terms energy: -140.241964 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.224 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -484.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287233 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -129.366 Base-Backbone interact. energy: 0.691 local terms energy: -123.916182 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.241 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -474.801275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.801275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108389 (E_RNA) where: Base-Base interactions energy: -344.890 where: short stacking energy: -122.140 Base-Backbone interact. energy: 4.308 local terms energy: -136.526862 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -445.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187136 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -118.627 Base-Backbone interact. energy: 2.608 local terms energy: -121.318034 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 2.799 (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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -421.554770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.591488 (E_RNA) where: Base-Base interactions energy: -318.089 where: short stacking energy: -119.061 Base-Backbone interact. energy: 0.869 local terms energy: -111.371513 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -576.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373962 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.129 local terms energy: -158.638536 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -564.715850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211939 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.432 local terms energy: -156.380601 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.058 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -563.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444942 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.188195 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -553.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199640 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.001 local terms energy: -152.651424 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.802 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -551.826947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186946 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -157.921 Base-Backbone interact. energy: 0.547 local terms energy: -151.960091 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -508.398095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.999259 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -145.889 Base-Backbone interact. energy: 1.138 local terms energy: -132.418809 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.834 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -490.704224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234160 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.407 local terms energy: -136.185472 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -475.598779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499850 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -130.005 Base-Backbone interact. energy: 3.401 local terms energy: -134.548516 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -36.328 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -427.655985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.565439 (E_RNA) where: Base-Base interactions energy: -310.286 where: short stacking energy: -116.343 Base-Backbone interact. energy: 1.524 local terms energy: -121.802637 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -432.560645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.187518 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -118.432 Base-Backbone interact. energy: 0.114 local terms energy: -113.419248 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -587.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852490 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.000 local terms energy: -168.729657 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -578.214959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452327 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.011 local terms energy: -163.081102 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.253 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -576.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573094 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.631 local terms energy: -166.200902 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -557.154614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303985 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -158.011 Base-Backbone interact. energy: 0.076 local terms energy: -154.453944 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -542.922760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032008 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.005 local terms energy: -147.311657 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -514.013407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.013407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798900 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.154 local terms energy: -130.775936 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -40.666 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -478.674047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.045448 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -129.639 Base-Backbone interact. energy: -1.988 local terms energy: -139.589890 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -34.838 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -485.308590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.308590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.912589 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -139.445 Base-Backbone interact. energy: 2.403 local terms energy: -129.753507 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -36.452 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -431.477438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142852 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -121.009 Base-Backbone interact. energy: -1.199 local terms energy: -113.882305 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -439.129881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.129881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673427 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -119.403 Base-Backbone interact. energy: 1.167 local terms energy: -115.762756 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 3.544 (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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -595.895162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005255 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.003 local terms energy: -166.136382 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.734 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -571.393915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668499 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.989465 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -46.050 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -571.674976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988577 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.457 local terms energy: -156.719166 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -550.955667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234649 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.254 local terms energy: -149.265654 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.257 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -559.250640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602507 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.024 local terms energy: -160.919048 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -491.741709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.520576 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -132.490 Base-Backbone interact. energy: 0.251 local terms energy: -132.462132 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -39.903 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -484.048211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498995 (E_RNA) where: Base-Base interactions energy: -352.253 where: short stacking energy: -135.126 Base-Backbone interact. energy: -1.027 local terms energy: -132.218448 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.981 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -471.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.911724 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -133.928 Base-Backbone interact. energy: 4.008 local terms energy: -131.041927 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -486.223961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010404 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -129.607 Base-Backbone interact. energy: 0.156 local terms energy: -130.210174 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.643 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -457.820571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.820571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.866097 (E_RNA) where: Base-Base interactions energy: -336.861 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.840 local terms energy: -122.164292 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -572.273687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610313 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.042 local terms energy: -161.104465 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.841 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -568.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772779 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.794 local terms energy: -161.199147 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -571.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747636 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.003 local terms energy: -159.011178 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.269 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: 307 Temperature: 1.050000 Total energy: -556.431900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940034 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.021 local terms energy: -162.066504 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -547.279027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506407 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.493 local terms energy: -142.941028 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -494.262493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.262493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.258353 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -139.684 Base-Backbone interact. energy: -1.285 local terms energy: -133.208261 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -494.983854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.983854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.197508 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.213 local terms energy: -127.285059 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -485.107939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.107939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470293 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.029 local terms energy: -131.597904 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.448 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -454.254547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.822387 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.922 local terms energy: -112.580285 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 4.568 (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: 307 Temperature: 1.350000 Total energy: -455.597190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793675 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -129.342 Base-Backbone interact. energy: -1.071 local terms energy: -118.161244 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -581.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010762 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.733534 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -569.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890213 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.244 local terms energy: -157.739825 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.012 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -566.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973761 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.001 local terms energy: -161.318552 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -571.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003207 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.001 local terms energy: -161.813461 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.527 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: 308 Temperature: 1.100000 Total energy: -551.559451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611421 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.631 local terms energy: -149.844454 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -510.629335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214047 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -140.986 Base-Backbone interact. energy: 1.118 local terms energy: -144.861890 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -507.807385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.801701 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -141.737 Base-Backbone interact. energy: -1.472 local terms energy: -131.715495 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -475.287201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411942 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -135.783 Base-Backbone interact. energy: 0.100 local terms energy: -123.622020 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.630 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -445.074659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.074659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.348222 (E_RNA) where: Base-Base interactions energy: -337.455 where: short stacking energy: -123.529 Base-Backbone interact. energy: 0.366 local terms energy: -109.258890 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -454.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293161 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.133 local terms energy: -126.337857 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -583.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085573 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -167.337124 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -568.910539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133551 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.009 local terms energy: -156.343227 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -568.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063032 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.027 local terms energy: -156.276849 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.492 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -557.901645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273946 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -153.550 Base-Backbone interact. energy: 1.382 local terms energy: -160.230299 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.062 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -544.441883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525985 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.135 local terms energy: -146.851764 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -507.861121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.435684 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.725 local terms energy: -143.540760 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.575 (S_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: 309 Temperature: 1.200000 Total energy: -494.946641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081249 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -140.611 Base-Backbone interact. energy: 4.295 local terms energy: -129.534297 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -471.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.602963 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -116.379 Base-Backbone interact. energy: -1.002 local terms energy: -146.178648 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -479.905327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759683 (E_RNA) where: Base-Base interactions energy: -349.877 where: short stacking energy: -126.135 Base-Backbone interact. energy: -1.913 local terms energy: -128.969533 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -436.352108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.352108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.586000 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.017 local terms energy: -112.488511 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 3.234 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -577.509132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607371 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.013 local terms energy: -157.749694 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -580.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016996 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.009 local terms energy: -164.765607 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -558.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085079 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.003 local terms energy: -158.428349 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -556.173477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246520 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.160 local terms energy: -142.660739 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -552.294963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141254 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.033 local terms energy: -152.036854 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -44.136 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -521.474121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435291 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.523 local terms energy: -142.445949 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -35.644 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -482.377815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.377815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812428 (E_RNA) where: Base-Base interactions energy: -348.524 where: short stacking energy: -134.060 Base-Backbone interact. energy: -1.190 local terms energy: -136.098276 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -472.655331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.655331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108128 (E_RNA) where: Base-Base interactions energy: -363.632 where: short stacking energy: -134.415 Base-Backbone interact. energy: 1.186 local terms energy: -110.662526 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -32.206 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -459.407422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.407422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413805 (E_RNA) where: Base-Base interactions energy: -343.093 where: short stacking energy: -127.717 Base-Backbone interact. energy: -0.143 local terms energy: -123.177955 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -449.662958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.662958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.830639 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -122.892 Base-Backbone interact. energy: 0.191 local terms energy: -116.134666 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 3.168 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -568.706143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005447 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.047 local terms energy: -168.805476 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.351 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -574.986072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417357 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -164.006295 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -555.329140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483216 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.165 local terms energy: -152.730284 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281468 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.002 local terms energy: -163.108005 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -558.724039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199882 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.682016 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -498.580033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.580033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145358 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.077 local terms energy: -122.760452 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -34.835 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -467.007893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.764148 (E_RNA) where: Base-Base interactions energy: -354.303 where: short stacking energy: -126.255 Base-Backbone interact. energy: -1.305 local terms energy: -112.156602 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -35.472 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -489.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841558 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -140.203 Base-Backbone interact. energy: 1.132 local terms energy: -130.536975 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -453.442475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.442475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345444 (E_RNA) where: Base-Base interactions energy: -343.405 where: short stacking energy: -124.579 Base-Backbone interact. energy: 2.837 local terms energy: -114.776651 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -451.413015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.413015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.043447 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.405 local terms energy: -127.057006 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 3.630 (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: 312 Temperature: 0.900000 Total energy: -580.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808022 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.000 local terms energy: -166.344886 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.522 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -583.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943998 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.008 local terms energy: -167.395839 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -567.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137051 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.003 local terms energy: -156.103360 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -547.211827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429970 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.005 local terms energy: -147.733337 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -509.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.553835 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -139.973 Base-Backbone interact. energy: 4.123 local terms energy: -136.650035 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -536.796790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.796790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288593 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.126 local terms energy: -149.631249 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -508.410166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075059 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -136.790 Base-Backbone interact. energy: 1.048 local terms energy: -134.005431 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -476.778195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.778195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339263 (E_RNA) where: Base-Base interactions energy: -354.192 where: short stacking energy: -136.240 Base-Backbone interact. energy: -1.030 local terms energy: -123.372786 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -462.338182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.537314 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -118.615 Base-Backbone interact. energy: 1.221 local terms energy: -128.957575 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -30.884 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -431.938769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.938769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229680 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -117.209 Base-Backbone interact. energy: 0.583 local terms energy: -118.066003 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 5.291 (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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -578.404351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898336 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.045 local terms energy: -158.518635 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -576.831122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944047 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.008 local terms energy: -160.802903 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -563.438090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.438090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612036 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.023 local terms energy: -152.609642 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -554.904309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395963 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.005 local terms energy: -156.999388 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -502.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.219605 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -133.421 Base-Backbone interact. energy: -1.235 local terms energy: -136.818863 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -537.531702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923467 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -150.651 Base-Backbone interact. energy: 0.437 local terms energy: -153.120119 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -501.815713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076382 (E_RNA) where: Base-Base interactions energy: -367.436 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.586 local terms energy: -135.054227 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -39.681 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -477.673623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463413 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -125.049 Base-Backbone interact. energy: -0.983 local terms energy: -125.122467 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -448.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418990 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -114.933 Base-Backbone interact. energy: 0.339 local terms energy: -115.633376 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -33.775 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -470.463097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.463097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.865429 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.493 local terms energy: -121.933631 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -577.654619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938049 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.003 local terms energy: -165.999504 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.951 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -573.083911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120409 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.002 local terms energy: -157.341347 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -563.202864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456146 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.002 local terms energy: -150.548772 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -559.069042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151138 (E_RNA) where: Base-Base interactions energy: -405.739 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.008 local terms energy: -153.404243 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.061 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -554.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266858 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -158.551 Base-Backbone interact. energy: 0.436 local terms energy: -152.738265 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -515.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017811 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -148.494 Base-Backbone interact. energy: 14.885 local terms energy: -147.884821 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -40.021 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -489.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.393224 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -135.642 Base-Backbone interact. energy: -1.189 local terms energy: -124.309603 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.752 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -480.130387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.130387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604571 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -134.291 Base-Backbone interact. energy: 0.176 local terms energy: -130.540833 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -36.503 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -472.070748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.070748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401058 (E_RNA) where: Base-Base interactions energy: -347.559 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.186 local terms energy: -124.655601 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -36.354 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -441.535531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114697 (E_RNA) where: Base-Base interactions energy: -323.691 where: short stacking energy: -115.989 Base-Backbone interact. energy: -1.269 local terms energy: -123.155441 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 6.579 (S_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: 315 Temperature: 0.900000 Total energy: -580.647401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110909 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -163.217280 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.566 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -576.020073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249972 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.001 local terms energy: -151.787584 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -570.653352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799648 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.000 local terms energy: -154.917197 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.556 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -552.467913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689813 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.367 local terms energy: -155.533886 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -46.932 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -539.752872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273490 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.015 local terms energy: -158.341885 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -500.592096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369257 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.629 local terms energy: -136.007775 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 1.777 (S_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: -489.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467562 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.085 local terms energy: -127.777806 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.357 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -468.363649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.134646 (E_RNA) where: Base-Base interactions energy: -351.028 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.001 local terms energy: -120.105547 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -33.505 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -467.106996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.720934 (E_RNA) where: Base-Base interactions energy: -348.028 where: short stacking energy: -132.606 Base-Backbone interact. energy: 3.610 local terms energy: -128.302219 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 5.614 (S_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: -455.468991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.468991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577879 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -125.224 Base-Backbone interact. energy: 2.101 local terms energy: -120.706073 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -32.408 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -574.883571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027159 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.008 local terms energy: -158.873345 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.818 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.141308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316301 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.012 local terms energy: -165.992536 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -49.985 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -568.469947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634348 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.000 local terms energy: -162.377591 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -561.597663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747600 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.001 local terms energy: -154.966606 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -549.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074859 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.291 local terms energy: -152.645695 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -503.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.856796 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.466 local terms energy: -128.910379 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -474.792688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.792688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606518 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.070 local terms energy: -117.429083 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -472.261481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.261481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033039 (E_RNA) where: Base-Base interactions energy: -347.077 where: short stacking energy: -135.982 Base-Backbone interact. energy: 0.026 local terms energy: -128.982819 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -465.814438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.814438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.013278 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -131.882 Base-Backbone interact. energy: 0.629 local terms energy: -107.692318 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -30.821 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -449.210457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.674170 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -121.264 Base-Backbone interact. energy: -1.004 local terms energy: -114.937654 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -578.776514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992921 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.010 local terms energy: -164.567894 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.216 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -565.891254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175173 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.414273 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -569.909970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059508 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.003 local terms energy: -164.222356 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.073 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: 317 Temperature: 1.050000 Total energy: -566.505349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743435 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.001 local terms energy: -168.201611 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -550.992071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097273 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -156.934 Base-Backbone interact. energy: 0.463 local terms energy: -153.884944 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -517.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018632 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -139.856 Base-Backbone interact. energy: -1.412 local terms energy: -140.922351 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -37.944 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -473.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425344 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.038 local terms energy: -126.517912 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -38.285 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -469.314128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595571 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -129.909 Base-Backbone interact. energy: 3.332 local terms energy: -120.513943 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -35.506 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -473.925926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940281 (E_RNA) where: Base-Base interactions energy: -342.338 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.620 local terms energy: -132.981732 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 2.014 (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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.175904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136133 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.769 local terms energy: -127.297513 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -581.513774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548608 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.517552 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -568.570771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696666 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.023 local terms energy: -165.256507 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -557.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360193 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.307154 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.220 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: 318 Temperature: 1.050000 Total energy: -555.966560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195250 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.005 local terms energy: -151.934241 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -545.585310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913751 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.081 local terms energy: -151.743383 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -503.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334831 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.170 local terms energy: -132.130743 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.705 (S_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: 318 Temperature: 1.200000 Total energy: -487.814752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.257562 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -145.646 Base-Backbone interact. energy: 5.479 local terms energy: -117.124060 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -9.248 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.998 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -465.671373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.671373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008114 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.684 local terms energy: -133.220159 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -473.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.189666 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.874 local terms energy: -127.470025 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -463.669245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.082986 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -133.926 Base-Backbone interact. energy: 0.998 local terms energy: -110.048977 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 1.414 (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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -573.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702088 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.575 local terms energy: -157.418635 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -571.554475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583306 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.084 local terms energy: -164.538463 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.699097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836842 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.051 local terms energy: -157.633320 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.473 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -557.547987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707413 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.001 local terms energy: -157.460104 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -549.398850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008374 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.003 local terms energy: -155.667694 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -512.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784532 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -144.920 Base-Backbone interact. energy: 1.243 local terms energy: -134.331479 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -486.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023513 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.258 local terms energy: -122.213720 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -37.702 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -481.224642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708634 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -130.739 Base-Backbone interact. energy: 0.833 local terms energy: -122.791210 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -35.175 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -458.907049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.907049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.936650 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -120.802 Base-Backbone interact. energy: 1.158 local terms energy: -127.268588 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -27.834 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -469.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.725770 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.134 local terms energy: -106.278488 where: bonds (distance) C4'-P energy: -3.885 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.050 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -569.154151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661030 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.631 local terms energy: -152.314630 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -569.671032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003331 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.950 local terms energy: -158.814689 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.581 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -559.363129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420344 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.077 local terms energy: -160.309849 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -552.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425185 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.004 local terms energy: -154.386336 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -47.079 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -549.866755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.328543 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.083 local terms energy: -160.374113 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -503.257967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.257967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521305 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -136.109 Base-Backbone interact. energy: 2.357 local terms energy: -134.298343 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -493.568825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.568825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416738 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -145.135 Base-Backbone interact. energy: 2.279 local terms energy: -115.284005 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -485.974212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811070 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.145 local terms energy: -132.375858 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. 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: -460.861134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984916 (E_RNA) where: Base-Base interactions energy: -346.439 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.254 local terms energy: -117.799148 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -443.383495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.383495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943857 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -121.861 Base-Backbone interact. energy: 0.745 local terms energy: -118.972049 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 4.560 (S_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: 321 Temperature: 0.900000 Total energy: -581.507079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551453 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.952 local terms energy: -173.449973 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -575.269312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512019 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.002 local terms energy: -161.479794 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -564.545263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660915 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.124 local terms energy: -154.148498 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.595 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -530.671150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.671150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807203 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.679 local terms energy: -139.052877 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -543.450732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823154 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.076 local terms energy: -140.240097 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -505.479085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632242 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -143.727 Base-Backbone interact. energy: -2.917 local terms energy: -119.969634 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -481.570529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.570529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.511215 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -139.067 Base-Backbone interact. energy: 0.061 local terms energy: -114.413206 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -34.465 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -473.024759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.024759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.757451 (E_RNA) where: Base-Base interactions energy: -346.224 where: short stacking energy: -125.335 Base-Backbone interact. energy: 0.815 local terms energy: -129.348126 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -447.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090142 (E_RNA) where: Base-Base interactions energy: -338.836 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.355 local terms energy: -112.899060 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 4.663 (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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -441.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107988 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -115.112 Base-Backbone interact. energy: 0.078 local terms energy: -119.079724 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -582.448453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668616 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.011 local terms energy: -170.892226 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -52.253 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -567.751598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044530 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.851993 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -561.226708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500105 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.043 local terms energy: -148.058866 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.275 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -551.647404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788351 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.010 local terms energy: -149.021816 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -540.268713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918595 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.160 local terms energy: -150.442741 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.626 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -488.514397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.514397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.296980 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.382 local terms energy: -136.450735 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 6.783 (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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -480.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.164125 (E_RNA) where: Base-Base interactions energy: -351.290 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.760 local terms energy: -130.113803 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -475.062196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.789858 (E_RNA) where: Base-Base interactions energy: -361.074 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.168 local terms energy: -114.548549 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -443.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540951 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -123.729 Base-Backbone interact. energy: 0.665 local terms energy: -110.168099 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -34.377 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -449.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.898576 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -124.425 Base-Backbone interact. energy: 2.683 local terms energy: -124.295397 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -586.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521950 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.000 local terms energy: -164.933451 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -574.043718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.394977 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -164.014132 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -566.613277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768004 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.783600 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -556.978308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349529 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.131 local terms energy: -154.229821 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -534.962640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.545226 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.151 local terms energy: -142.228273 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.760 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -503.707104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.530685 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -141.612 Base-Backbone interact. energy: -1.198 local terms energy: -135.866267 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -479.917153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.917153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471897 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.825 local terms energy: -130.728564 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 1.555 (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: 323 Temperature: 1.250000 Total energy: -451.572412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074790 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -119.041 Base-Backbone interact. energy: -1.016 local terms energy: -129.314405 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -454.344925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.344925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217924 (E_RNA) where: Base-Base interactions energy: -322.647 where: short stacking energy: -118.289 Base-Backbone interact. energy: -1.793 local terms energy: -134.777800 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -459.288937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.707763 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -124.353 Base-Backbone interact. energy: 0.022 local terms energy: -133.794902 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.777 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -577.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457732 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.044 local terms energy: -160.095716 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -571.620295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670710 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.000 local terms energy: -158.752478 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170120 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.078 local terms energy: -168.228280 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -51.552 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -554.954160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010885 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.002 local terms energy: -150.161176 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -520.655492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195178 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.041 local terms energy: -139.057978 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -500.013488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.013488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335252 (E_RNA) where: Base-Base interactions energy: -364.200 where: short stacking energy: -135.628 Base-Backbone interact. energy: 0.280 local terms energy: -136.415032 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -38.174 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -484.423345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.296282 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.656 local terms energy: -132.913159 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -467.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349998 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -127.414 Base-Backbone interact. energy: 1.384 local terms energy: -122.762629 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -451.903475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.023341 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -120.003 Base-Backbone interact. energy: -1.053 local terms energy: -130.424290 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -435.034240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805379 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -123.290 Base-Backbone interact. energy: -1.875 local terms energy: -107.348213 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -584.112540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216634 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.002 local terms energy: -159.701983 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.394 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: 325 Temperature: 0.950000 Total energy: -584.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839026 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.002 local terms energy: -164.277045 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -563.574993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995899 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -155.194254 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -546.205233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.287234 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.005 local terms energy: -144.525159 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.543 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: 325 Temperature: 1.100000 Total energy: -544.663632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096296 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.000 local terms energy: -149.305114 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -508.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.034487 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.657 local terms energy: -131.286961 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -474.018492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.018492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495654 (E_RNA) where: Base-Base interactions energy: -350.062 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.745 local terms energy: -126.689221 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -36.505 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -473.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.994532 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -139.941 Base-Backbone interact. energy: -2.070 local terms energy: -118.519321 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -431.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.945506 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -121.836 Base-Backbone interact. energy: 0.505 local terms energy: -108.045766 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -436.853725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.853725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815479 (E_RNA) where: Base-Base interactions energy: -314.261 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.047 local terms energy: -126.507774 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 3.962 (S_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: 326 Temperature: 0.900000 Total energy: -576.504378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515272 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.002 local terms energy: -164.073957 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -576.946368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171968 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.123 local terms energy: -162.360552 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -554.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368678 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.296 local terms energy: -158.838856 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -563.386663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.386663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561609 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.002 local terms energy: -162.968017 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.010 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -552.196048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410293 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.897 local terms energy: -146.219720 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -498.932622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.932622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050336 (E_RNA) where: Base-Base interactions energy: -369.059 where: short stacking energy: -134.535 Base-Backbone interact. energy: 3.302 local terms energy: -134.293027 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -473.687159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912835 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.529 local terms energy: -133.908782 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.756 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -470.697234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.697234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.929607 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -129.134 Base-Backbone interact. energy: 2.253 local terms energy: -135.800916 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -445.819345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.083634 (E_RNA) where: Base-Base interactions energy: -326.915 where: short stacking energy: -113.388 Base-Backbone interact. energy: 0.901 local terms energy: -127.070152 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 7.264 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -416.651540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.651540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.799244 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.646 local terms energy: -110.650612 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -582.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992823 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.225 local terms energy: -164.460137 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -575.199156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522645 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -161.937633 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -561.925317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072501 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.212 local terms energy: -153.849836 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.990 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -548.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324282 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.575 local terms energy: -145.592318 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -541.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709913 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.015 local terms energy: -148.881893 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -481.156297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270799 (E_RNA) where: Base-Base interactions energy: -358.273 where: short stacking energy: -129.514 Base-Backbone interact. energy: 0.452 local terms energy: -127.450055 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -488.171242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.171242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757068 (E_RNA) where: Base-Base interactions energy: -356.040 where: short stacking energy: -134.472 Base-Backbone interact. energy: -1.419 local terms energy: -132.298794 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.880 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -449.430986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.430986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.095448 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -118.127 Base-Backbone interact. energy: -1.087 local terms energy: -115.967585 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -442.524745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.524745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.103995 (E_RNA) where: Base-Base interactions energy: -324.710 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.818 local terms energy: -118.576192 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -429.336061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.336061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.593146 (E_RNA) where: Base-Base interactions energy: -317.323 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.081 local terms energy: -114.189415 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -30.370 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -575.060737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259931 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.042 local terms energy: -161.730151 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -566.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425198 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -163.941 Base-Backbone interact. energy: 1.061 local terms energy: -151.863801 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -565.978803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087517 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.006 local terms energy: -149.755506 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -560.430795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771509 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.048 local terms energy: -148.723308 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -559.217284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402459 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.042 local terms energy: -167.940180 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -479.107800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.932195 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.698 local terms energy: -124.944873 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 2.824 (S_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: 328 Temperature: 1.200000 Total energy: -492.127367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018151 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.125 local terms energy: -134.075656 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -473.362869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.362869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016133 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -130.001 Base-Backbone interact. energy: 0.786 local terms energy: -127.138601 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 4.653 (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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -442.766463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.766463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.079395 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.987 local terms energy: -130.561472 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -422.767120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.246039 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.119 local terms energy: -116.524767 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -586.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717204 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.063 local terms energy: -170.194036 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -52.022 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -577.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743065 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.536 local terms energy: -158.990870 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -555.210605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441321 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.302 local terms energy: -153.529885 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -552.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202015 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.001 local terms energy: -151.846974 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -530.038865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249527 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.032 local terms energy: -155.298778 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -43.089 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -480.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383399 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -140.693 Base-Backbone interact. energy: 1.337 local terms energy: -132.042287 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 4.506 (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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -477.264903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283502 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -131.582 Base-Backbone interact. energy: 0.212 local terms energy: -127.238226 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.131 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -468.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.030833 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -126.523 Base-Backbone interact. energy: 0.840 local terms energy: -125.131426 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -445.987826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.987826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430175 (E_RNA) where: Base-Base interactions energy: -327.998 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.309 local terms energy: -123.741335 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -439.895927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.895927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.356583 (E_RNA) where: Base-Base interactions energy: -331.682 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.126 local terms energy: -110.548299 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -580.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647196 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.212 local terms energy: -168.095746 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.965 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -572.382518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600562 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.004 local terms energy: -156.608450 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -579.355415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531052 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.041 local terms energy: -160.577761 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.767 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: 330 Temperature: 1.050000 Total energy: -564.760866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075800 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.009 local terms energy: -159.100955 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -50.887 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -538.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482036 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.087 local terms energy: -148.946293 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -485.344791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.126670 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.304 local terms energy: -135.268091 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.782 (S_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: 330 Temperature: 1.200000 Total energy: -489.701516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.701516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766553 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -132.528 Base-Backbone interact. energy: 5.642 local terms energy: -133.156064 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -477.394827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.394827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961000 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.702 local terms energy: -119.961206 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -31.762 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -448.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871293 (E_RNA) where: Base-Base interactions energy: -332.560 where: short stacking energy: -131.831 Base-Backbone interact. energy: 1.586 local terms energy: -124.896816 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 7.242 (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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -428.502375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.502375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.214945 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -114.707 Base-Backbone interact. energy: 0.377 local terms energy: -105.128050 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 3.713 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -583.117742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143787 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.290 local terms energy: -167.517891 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -572.528019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785472 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.011 local terms energy: -166.552115 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.284552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347221 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.873168 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -552.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072846 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.005 local terms energy: -157.715566 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -528.732387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.930529 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.114 local terms energy: -145.536760 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -488.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204260 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -136.872 Base-Backbone interact. energy: 1.221 local terms energy: -126.619177 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -30.719 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: 331 Temperature: 1.200000 Total energy: -472.559342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137112 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.452 local terms energy: -132.422662 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -472.204413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.204413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864399 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.195 local terms energy: -142.770700 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 2.660 (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: 331 Temperature: 1.300000 Total energy: -467.036791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997237 (E_RNA) where: Base-Base interactions energy: -351.854 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.735 local terms energy: -121.721146 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -438.981726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.359090 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -111.671 Base-Backbone interact. energy: -1.101 local terms energy: -128.839917 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -581.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582921 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.006 local terms energy: -167.854767 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.110 (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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -572.611230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807220 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.281 local terms energy: -160.256144 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.196 (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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -569.326463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496007 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.010 local terms energy: -159.454824 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.430 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: 332 Temperature: 1.050000 Total energy: -550.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010528 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.712 local terms energy: -145.019438 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -528.307277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.307277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.624780 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.075 local terms energy: -141.639225 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.066 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -480.522145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.522145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697295 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -129.877 Base-Backbone interact. energy: -1.203 local terms energy: -133.922407 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -464.409003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.812310 (E_RNA) where: Base-Base interactions energy: -340.067 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.191 local terms energy: -128.554195 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -448.110452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.110452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556345 (E_RNA) where: Base-Base interactions energy: -338.249 where: short stacking energy: -126.726 Base-Backbone interact. energy: -1.413 local terms energy: -112.316765 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -477.652915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.739892 (E_RNA) where: Base-Base interactions energy: -354.282 where: short stacking energy: -124.196 Base-Backbone interact. energy: -1.562 local terms energy: -125.896503 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -442.482265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.482265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.323779 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.357 local terms energy: -115.242807 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -588.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529598 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.004 local terms energy: -170.477683 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -574.206054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480730 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.010 local terms energy: -161.958529 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.160 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -569.467150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229208 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.043 local terms energy: -161.329255 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.240 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -546.146322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421924 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.011 local terms energy: -151.345454 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.879 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: 333 Temperature: 1.100000 Total energy: -550.896792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.001284 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -155.571 Base-Backbone interact. energy: 0.236 local terms energy: -159.932724 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -470.682481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478435 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.343 local terms energy: -124.212438 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 3.796 (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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -478.312312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.417512 (E_RNA) where: Base-Base interactions energy: -342.457 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.977 local terms energy: -136.983339 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -463.680191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.680191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228425 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.407 local terms energy: -120.163964 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -454.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028038 (E_RNA) where: Base-Base interactions energy: -337.968 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.858 local terms energy: -117.202302 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.933 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -426.874161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.874161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.574343 (E_RNA) where: Base-Base interactions energy: -320.849 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.304 local terms energy: -106.421863 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -583.158244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346101 (E_RNA) where: Base-Base interactions energy: -416.927 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.413 local terms energy: -166.445646 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -582.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358765 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.016 local terms energy: -167.172038 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -573.291120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373081 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.002 local terms energy: -163.831986 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -549.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.610994 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.126 local terms energy: -157.552073 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -553.168561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243887 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -153.969202 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -483.409396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.409396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.670549 (E_RNA) where: Base-Base interactions energy: -361.578 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.618 local terms energy: -123.710666 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -34.148 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -474.953540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300152 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -131.606 Base-Backbone interact. energy: -2.007 local terms energy: -125.053328 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.098 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -475.965004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.341084 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.233 local terms energy: -133.579949 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -423.662352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.667988 (E_RNA) where: Base-Base interactions energy: -309.846 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.408 local terms energy: -117.414272 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -456.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804465 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.250 local terms energy: -112.869939 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -34.791 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -584.360840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799347 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.592 local terms energy: -161.175861 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.721 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -560.487504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651043 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -162.006 Base-Backbone interact. energy: -1.149 local terms energy: -160.887454 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -46.525 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -559.708254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065640 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.008 local terms energy: -154.096103 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -560.780877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267755 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.001 local terms energy: -161.615649 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -547.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572610 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.261 local terms energy: -159.804282 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.959 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -497.238923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145611 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -143.904 Base-Backbone interact. energy: 1.507 local terms energy: -146.193686 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 3.907 (S_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: 335 Temperature: 1.200000 Total energy: -499.278150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.223515 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -138.966 Base-Backbone interact. energy: 2.079 local terms energy: -129.244164 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -40.559 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -465.061274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.061274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511774 (E_RNA) where: Base-Base interactions energy: -341.178 where: short stacking energy: -128.894 Base-Backbone interact. energy: -1.362 local terms energy: -123.971878 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -34.741 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -461.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.839663 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.789 local terms energy: -118.970165 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -33.341 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -436.325214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.325214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.207455 (E_RNA) where: Base-Base interactions energy: -340.013 where: short stacking energy: -128.071 Base-Backbone interact. energy: 1.225 local terms energy: -100.419468 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -584.836967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992201 (E_RNA) where: Base-Base interactions energy: -418.871 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.225 local terms energy: -165.896670 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.277 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: 336 Temperature: 0.950000 Total energy: -567.215491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498873 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.634 local terms energy: -156.476471 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.517 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -574.549504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851156 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.163 local terms energy: -162.905399 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -554.227042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709756 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.160 local terms energy: -154.257082 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -551.374011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534109 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.163 local terms energy: -147.202627 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -488.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435683 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -134.364 Base-Backbone interact. energy: -1.213 local terms energy: -117.903740 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -478.665641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.665641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.177950 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.244 local terms energy: -124.880330 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -34.037 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -489.509701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842296 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -129.357 Base-Backbone interact. energy: 0.157 local terms energy: -128.150257 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.746 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -446.069562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238481 (E_RNA) where: Base-Base interactions energy: -321.958 where: short stacking energy: -126.411 Base-Backbone interact. energy: 2.508 local terms energy: -129.788265 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -442.378332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.378332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711008 (E_RNA) where: Base-Base interactions energy: -338.598 where: short stacking energy: -119.490 Base-Backbone interact. energy: 1.311 local terms energy: -106.786302 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -576.638604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793283 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.011 local terms energy: -155.568515 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -579.107164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178728 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.004 local terms energy: -167.234223 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -562.592609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678878 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.328530 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.349 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: 337 Temperature: 1.050000 Total energy: -558.572092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749624 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.016 local terms energy: -153.587665 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -45.188 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: 337 Temperature: 1.100000 Total energy: -560.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518831 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.244 local terms energy: -157.175931 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.054 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -494.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115074 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -126.672 Base-Backbone interact. energy: 2.208 local terms energy: -134.048064 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -478.904928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.147415 (E_RNA) where: Base-Base interactions energy: -349.911 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.643 local terms energy: -132.593358 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -34.304 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -470.256557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330623 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -131.364 Base-Backbone interact. energy: 2.081 local terms energy: -123.041674 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -473.642282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.736258 (E_RNA) where: Base-Base interactions energy: -351.094 where: short stacking energy: -133.031 Base-Backbone interact. energy: 0.766 local terms energy: -127.408160 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.932 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -461.042990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.042990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543021 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.453 local terms energy: -133.696590 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.500 (S_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: 338 Temperature: 0.900000 Total energy: -589.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225972 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.048 local terms energy: -172.342715 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -572.914928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976002 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.177802 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -560.863477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222996 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -160.691 Base-Backbone interact. energy: 0.138 local terms energy: -160.957292 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.233 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -556.640188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885254 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -157.699 Base-Backbone interact. energy: 0.156 local terms energy: -152.978828 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.574 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -554.053415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257184 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.469667 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -505.477006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081126 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -149.387 Base-Backbone interact. energy: -1.480 local terms energy: -127.409782 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -37.124 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -476.165416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564739 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -135.207 Base-Backbone interact. energy: 3.224 local terms energy: -121.239767 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -483.888332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.571547 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -128.463 Base-Backbone interact. energy: 1.840 local terms energy: -127.895651 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -34.049 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -470.542437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.404943 (E_RNA) where: Base-Base interactions energy: -343.346 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.383 local terms energy: -129.858050 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -452.023438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.265396 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -127.710 Base-Backbone interact. energy: 2.521 local terms energy: -111.595611 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -32.284 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -583.190996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775524 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.016 local terms energy: -165.269927 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -567.577094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039122 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.002 local terms energy: -165.732306 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -570.141340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357608 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.127 local terms energy: -158.887893 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -554.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701631 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.029 local terms energy: -154.151936 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -42.932 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -545.076929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360989 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -150.319303 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -490.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331988 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.110 local terms energy: -126.158683 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -32.904 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -485.628779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341040 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -126.855 Base-Backbone interact. energy: 0.789 local terms energy: -147.950492 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -481.354656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.354656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.727648 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -138.009 Base-Backbone interact. energy: 2.678 local terms energy: -126.686821 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -36.901 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -485.645244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.845454 (E_RNA) where: Base-Base interactions energy: -335.480 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.478 local terms energy: -150.886995 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -460.436167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.436167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.456040 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -134.049 Base-Backbone interact. energy: -1.065 local terms energy: -119.539885 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.006 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -570.648743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775951 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.001 local terms energy: -160.957066 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.123 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -559.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854449 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.007 local terms energy: -164.553287 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -562.476761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662613 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.008 local terms energy: -154.694447 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.204 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -560.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179663 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.003 local terms energy: -158.406074 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -553.236873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481678 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.099 local terms energy: -150.136491 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -494.794376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747617 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.718 local terms energy: -141.535295 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -495.329058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.329058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398426 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -140.994 Base-Backbone interact. energy: -1.521 local terms energy: -131.780677 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -489.004134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.004134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793995 (E_RNA) where: Base-Base interactions energy: -361.567 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.565 local terms energy: -128.791460 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -481.105737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.457236 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -132.775 Base-Backbone interact. energy: 1.137 local terms energy: -126.744515 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -461.373652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.927344 (E_RNA) where: Base-Base interactions energy: -335.075 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.708 local terms energy: -130.143857 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 4.554 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391780 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -161.608 Base-Backbone interact. energy: 0.311 local terms energy: -157.164298 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -572.755596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839191 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.002 local terms energy: -160.112205 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -46.306 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -552.693077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810629 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.212 local terms energy: -157.945699 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -563.349233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378915 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -161.208 Base-Backbone interact. energy: 0.303 local terms energy: -159.395472 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -553.789363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.399562 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.003 local terms energy: -161.803539 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.133 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -499.662031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.662031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225300 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.083 local terms energy: -125.821969 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -491.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911241 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -133.569 Base-Backbone interact. energy: 1.354 local terms energy: -135.043723 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -33.550 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -470.512056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.512056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.950369 (E_RNA) where: Base-Base interactions energy: -341.472 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.005 local terms energy: -130.472892 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -490.127874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107378 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.385 local terms energy: -133.916506 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -449.561451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.440447 (E_RNA) where: Base-Base interactions energy: -326.646 where: short stacking energy: -130.304 Base-Backbone interact. energy: 1.138 local terms energy: -126.932089 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -579.158239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557576 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.022 local terms energy: -164.837743 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.791 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -564.807138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041972 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.004 local terms energy: -150.608062 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -563.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428083 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.012 local terms energy: -157.255871 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.541 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -547.257200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428768 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.111 local terms energy: -149.663611 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.643 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -541.876804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451700 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.035 local terms energy: -147.994062 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -487.224756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.539160 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.381 local terms energy: -118.557499 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314947 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -136.275 Base-Backbone interact. energy: -1.869 local terms energy: -128.530038 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -456.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040461 (E_RNA) where: Base-Base interactions energy: -343.111 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.435 local terms energy: -117.493486 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -476.362038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551919 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -134.413 Base-Backbone interact. energy: 1.970 local terms energy: -141.110384 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -442.728506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.740213 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -108.760 Base-Backbone interact. energy: 0.278 local terms energy: -121.235116 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 2.012 (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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -580.265501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460715 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.160 local terms energy: -164.783392 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -52.207 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662249 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.002 local terms energy: -170.635067 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -571.361887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499786 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.156 local terms energy: -160.713619 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.380 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: 343 Temperature: 1.050000 Total energy: -556.664642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001117 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -161.796 Base-Backbone interact. energy: 0.408 local terms energy: -158.029239 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.299 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -547.928345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654421 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.007 local terms energy: -153.926897 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.382 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -500.943232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.943232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412073 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -135.301 Base-Backbone interact. energy: 2.050 local terms energy: -136.192948 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -34.742 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -504.851487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310993 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -144.510 Base-Backbone interact. energy: 1.347 local terms energy: -125.063258 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.836 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -450.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.907626 (E_RNA) where: Base-Base interactions energy: -333.090 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.914 local terms energy: -117.903564 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -472.275294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511748 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -135.930 Base-Backbone interact. energy: -1.095 local terms energy: -124.664312 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -448.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161434 (E_RNA) where: Base-Base interactions energy: -332.503 where: short stacking energy: -128.045 Base-Backbone interact. energy: 0.781 local terms energy: -119.438833 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 2.797 (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: 344 Temperature: 0.900000 Total energy: -584.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227368 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.065 local terms energy: -162.448833 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -578.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479803 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.179 local terms energy: -165.275257 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -558.427704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.729663 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.006 local terms energy: -158.703949 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -553.905982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.905982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.069178 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.002 local terms energy: -147.968118 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -552.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782360 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.003 local terms energy: -152.090976 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -499.775439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971884 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.865 local terms energy: -122.120004 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -524.424663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.424663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.668677 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.799 local terms energy: -136.404568 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -439.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980643 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.175 local terms energy: -111.590695 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -465.436035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.436035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778162 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -118.279 Base-Backbone interact. energy: 0.136 local terms energy: -126.071525 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -30.526 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -447.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060084 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -121.885 Base-Backbone interact. energy: -1.530 local terms energy: -112.099585 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -590.207084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407009 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.042 local terms energy: -169.049123 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -569.284624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495789 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.003 local terms energy: -158.706156 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.361 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -561.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641021 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -155.560603 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -555.886173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111112 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.003 local terms energy: -148.284513 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -552.762013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874877 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.553 local terms energy: -153.179869 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -497.141960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.006652 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -126.653 Base-Backbone interact. energy: 2.410 local terms energy: -135.642811 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -480.213628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.213628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.872763 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.709 local terms energy: -125.399161 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -476.698377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.602023 (E_RNA) where: Base-Base interactions energy: -349.115 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.858 local terms energy: -127.629068 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.144 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -444.040949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.731950 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.174 local terms energy: -114.845586 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -438.245834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.720273 (E_RNA) where: Base-Base interactions energy: -324.679 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.080 local terms energy: -116.962089 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 3.474 (S_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: 346 Temperature: 0.900000 Total energy: -570.242920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435756 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.240 local terms energy: -150.487350 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -575.165075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251977 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.008 local terms energy: -166.757264 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -561.035111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159940 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.069 local terms energy: -159.194719 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -551.265979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306668 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.036 local terms energy: -155.791019 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -549.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790232 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.002 local terms energy: -153.841151 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.965 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -496.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.311947 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -142.097 Base-Backbone interact. energy: 4.386 local terms energy: -126.018828 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -460.137856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.137856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239892 (E_RNA) where: Base-Base interactions energy: -327.063 where: short stacking energy: -120.550 Base-Backbone interact. energy: -2.123 local terms energy: -133.053936 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -475.271164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.271164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970485 (E_RNA) where: Base-Base interactions energy: -345.603 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.819 local terms energy: -134.547820 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -482.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637229 (E_RNA) where: Base-Base interactions energy: -358.108 where: short stacking energy: -133.591 Base-Backbone interact. energy: 0.279 local terms energy: -133.255963 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -412.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.797257 (E_RNA) where: Base-Base interactions energy: -307.190 where: short stacking energy: -117.456 Base-Backbone interact. energy: 0.145 local terms energy: -114.752148 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -581.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186862 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.002 local terms energy: -154.649225 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.088 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -571.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944730 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.157 local terms energy: -165.713273 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -47.999 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -556.687235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879212 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.007 local terms energy: -151.898213 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -548.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271140 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.046 local terms energy: -144.702666 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -549.512278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032907 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.587 local terms energy: -151.885879 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -487.784830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.784830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294499 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.627 local terms energy: -132.775137 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.150 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -485.804128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.804128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169179 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.047 local terms energy: -141.581286 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 4.365 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -468.579537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573445 (E_RNA) where: Base-Base interactions energy: -331.190 where: short stacking energy: -123.687 Base-Backbone interact. energy: 0.436 local terms energy: -139.819655 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -479.511615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.511615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.022191 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -132.556 Base-Backbone interact. energy: 1.524 local terms energy: -127.375638 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -33.603 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -425.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.469914 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -113.042 Base-Backbone interact. energy: 0.464 local terms energy: -119.506062 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 2.943 (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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -584.671860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996790 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.006 local terms energy: -164.948357 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.870 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -567.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155238 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.829 local terms energy: -161.673312 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.869 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -561.407704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.731119 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -162.173712 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.335 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -559.490921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768986 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.002 local terms energy: -149.737831 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -564.170469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475795 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.002 local terms energy: -155.335006 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -496.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091984 (E_RNA) where: Base-Base interactions energy: -362.022 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.267 local terms energy: -134.802627 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -487.920100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.920100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737063 (E_RNA) where: Base-Base interactions energy: -353.169 where: short stacking energy: -133.225 Base-Backbone interact. energy: 5.393 local terms energy: -141.601674 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -478.517148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.517148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.431306 (E_RNA) where: Base-Base interactions energy: -343.668 where: short stacking energy: -126.001 Base-Backbone interact. energy: -2.203 local terms energy: -134.560462 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -33.139 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -447.202117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.202117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257929 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -110.094 Base-Backbone interact. energy: -1.299 local terms energy: -123.420031 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -439.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349279 (E_RNA) where: Base-Base interactions energy: -319.354 where: short stacking energy: -115.710 Base-Backbone interact. energy: -1.679 local terms energy: -121.316334 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -584.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056613 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.003 local terms energy: -167.885452 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.296 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -582.366615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447030 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.079 local terms energy: -161.948452 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.125 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -568.896370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935152 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.005 local terms energy: -162.448151 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.065 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -564.672980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930575 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.512 local terms energy: -163.606692 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.747 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -535.271715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548293 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.001 local terms energy: -148.206863 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -488.108317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.108317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127734 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.279 local terms energy: -127.088057 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -503.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986057 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -135.372 Base-Backbone interact. energy: 0.310 local terms energy: -139.894044 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -434.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.658041 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.000 local terms energy: -110.160240 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -468.612434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.665729 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -134.549 Base-Backbone interact. energy: 3.196 local terms energy: -113.937456 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -35.850 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -454.744508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146100 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.351 local terms energy: -114.143582 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -587.606511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803166 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -166.572859 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -565.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131535 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.287 local terms energy: -157.477411 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -557.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441812 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.433 local terms energy: -159.304420 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.312 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -561.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856674 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -150.852044 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -537.176896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428277 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.366587 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -484.779209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.779209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.153112 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.688 local terms energy: -128.695653 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -453.679117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.679117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484872 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -125.308 Base-Backbone interact. energy: 1.736 local terms energy: -115.940147 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -34.926 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -481.195616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034931 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -131.994 Base-Backbone interact. energy: 0.928 local terms energy: -122.272392 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.931 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -456.729829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.729829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.509577 (E_RNA) where: Base-Base interactions energy: -328.711 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.179 local terms energy: -129.619606 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.800 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -448.122094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.122094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.749271 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -124.487 Base-Backbone interact. energy: 0.286 local terms energy: -112.140499 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.650 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -586.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789001 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.000 local terms energy: -163.377054 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.506 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -574.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823434 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.001 local terms energy: -166.789133 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -46.770 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -562.028126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461612 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.002 local terms energy: -155.603200 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -552.624479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943830 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.083 local terms energy: -157.254708 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.923 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -551.710453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.901452 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.412 local terms energy: -145.760591 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -493.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.558409 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -129.891 Base-Backbone interact. energy: 6.136 local terms energy: -147.832773 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.531 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -437.036332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.536262 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -110.813 Base-Backbone interact. energy: -1.664 local terms energy: -127.457495 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -466.494964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.140947 (E_RNA) where: Base-Base interactions energy: -346.637 where: short stacking energy: -126.009 Base-Backbone interact. energy: 0.178 local terms energy: -120.682093 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -34.177 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -476.144892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.144892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299523 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -136.219 Base-Backbone interact. energy: 2.191 local terms energy: -120.227865 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -37.378 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -454.054663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.759519 (E_RNA) where: Base-Base interactions energy: -346.293 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.851 local terms energy: -107.615133 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.705 (S_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: 352 Temperature: 0.900000 Total energy: -577.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568673 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.033 local terms energy: -171.179896 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.197 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -575.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452126 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.000 local terms energy: -158.189441 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -560.509596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721909 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.266 local terms energy: -157.462248 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -557.527271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858103 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.010 local terms energy: -152.689545 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -541.031814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109118 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.026 local terms energy: -155.751037 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -491.596210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593727 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -139.319 Base-Backbone interact. energy: -1.456 local terms energy: -126.198050 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -484.042905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.042905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376428 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.526 local terms energy: -138.423803 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -433.717359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.717359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.139634 (E_RNA) where: Base-Base interactions energy: -321.560 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.511 local terms energy: -116.068230 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -27.916 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -469.752973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.496514 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -130.978 Base-Backbone interact. energy: 0.669 local terms energy: -118.406393 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -450.611541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.611541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237144 (E_RNA) where: Base-Base interactions energy: -325.305 where: short stacking energy: -124.004 Base-Backbone interact. energy: -1.958 local terms energy: -125.973860 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -33.673 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: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -594.143005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555998 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.009 local terms energy: -169.000017 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -52.047 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -571.149187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538156 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.046 local terms energy: -165.257932 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -569.321704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743089 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.060 local terms energy: -153.082259 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -546.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195728 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.124 local terms energy: -151.519767 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -551.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872719 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.004 local terms energy: -144.019136 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.239 (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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -491.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484633 (E_RNA) where: Base-Base interactions energy: -352.767 where: short stacking energy: -129.596 Base-Backbone interact. energy: 1.478 local terms energy: -143.213025 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -482.071032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576393 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -140.944 Base-Backbone interact. energy: 1.491 local terms energy: -131.556794 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -480.990271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519214 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -123.802 Base-Backbone interact. energy: 0.993 local terms energy: -131.452428 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -32.853 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -439.596593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.596593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.069666 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.180 local terms energy: -124.602507 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -463.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702152 (E_RNA) where: Base-Base interactions energy: -344.593 where: short stacking energy: -126.778 Base-Backbone interact. energy: 1.723 local terms energy: -122.832143 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -574.846328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864981 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -157.877672 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -563.160281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731977 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.151 local terms energy: -159.168631 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -46.258 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -561.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996754 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.616 local terms energy: -154.641971 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -550.986717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141571 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.018 local terms energy: -149.612954 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -47.879 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -547.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671413 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.084 local terms energy: -149.882370 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -470.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774355 (E_RNA) where: Base-Base interactions energy: -344.091 where: short stacking energy: -126.950 Base-Backbone interact. energy: 2.081 local terms energy: -131.764974 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -35.839 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -491.685217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.510175 (E_RNA) where: Base-Base interactions energy: -363.979 where: short stacking energy: -134.052 Base-Backbone interact. energy: 1.795 local terms energy: -130.325602 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -479.697413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.571365 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -136.954 Base-Backbone interact. energy: 2.503 local terms energy: -128.256881 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 2.874 (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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -476.969806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.969806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719975 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.315 local terms energy: -132.990925 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -415.402015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.402015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.156469 (E_RNA) where: Base-Base interactions energy: -298.592 where: short stacking energy: -118.523 Base-Backbone interact. energy: 3.951 local terms energy: -127.515102 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 6.754 (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: 355 Temperature: 0.900000 Total energy: -582.186347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291819 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.001 local terms energy: -166.014943 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -565.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232833 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.195 local terms energy: -155.978660 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -46.398 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -564.213182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723008 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.013 local terms energy: -156.514773 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -541.543489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583203 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.295 local terms energy: -153.867815 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -544.187973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654694 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.002 local terms energy: -143.800148 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.991 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -508.677698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164107 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -141.258 Base-Backbone interact. energy: -1.238 local terms energy: -133.563429 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.666 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -470.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.640200 (E_RNA) where: Base-Base interactions energy: -335.420 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.689 local terms energy: -135.531149 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -34.205 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -489.908593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563175 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -129.114 Base-Backbone interact. energy: -1.052 local terms energy: -134.705691 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -36.765 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -458.950500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.345109 (E_RNA) where: Base-Base interactions energy: -347.200 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.368 local terms energy: -113.776664 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -412.311520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.311520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.797336 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -119.654 Base-Backbone interact. energy: -1.190 local terms energy: -109.824542 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 11.486 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -575.921009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228941 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.561437 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -587.258856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513687 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.123 local terms energy: -162.914687 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -568.736941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092531 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.329 local terms energy: -159.646417 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.841 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.683833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739197 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.594 local terms energy: -164.048439 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -530.944507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570807 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -150.752 Base-Backbone interact. energy: 3.241 local terms energy: -150.952960 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.882 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -492.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.404102 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -132.515 Base-Backbone interact. energy: 0.838 local terms energy: -126.934575 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -490.731479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351659 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.223 local terms energy: -117.651680 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -30.991 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -476.785929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.913124 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -141.294 Base-Backbone interact. energy: 0.142 local terms energy: -121.538684 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -467.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381984 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -128.974 Base-Backbone interact. energy: -1.229 local terms energy: -120.850036 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -34.926 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -387.475785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.401263 (E_RNA) where: Base-Base interactions energy: -276.891 where: short stacking energy: -89.730 Base-Backbone interact. energy: 1.604 local terms energy: -117.114320 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -577.888184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079341 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.047 local terms energy: -166.183142 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.838 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: 357 Temperature: 0.950000 Total energy: -566.063090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228142 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.008 local terms energy: -154.715397 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -574.058142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421731 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.006 local terms energy: -158.096355 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.667 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -541.552561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893821 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.283 local terms energy: -146.030490 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -544.032660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098151 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.003 local terms energy: -148.406625 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -490.340761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.340761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.664043 (E_RNA) where: Base-Base interactions energy: -363.316 where: short stacking energy: -137.575 Base-Backbone interact. energy: 2.255 local terms energy: -130.603034 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -483.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280639 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -133.316 Base-Backbone interact. energy: -3.091 local terms energy: -135.021095 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -489.567164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235215 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.849 local terms energy: -125.739387 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -33.776 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -452.477117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363691 (E_RNA) where: Base-Base interactions energy: -341.185 where: short stacking energy: -126.582 Base-Backbone interact. energy: 2.181 local terms energy: -117.359643 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -391.157794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.550223 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -111.493 Base-Backbone interact. energy: 0.678 local terms energy: -111.598431 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -564.369313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536076 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.001 local terms energy: -163.635513 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -572.305537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646284 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.246 local terms energy: -157.518383 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -564.811843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139503 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.364 local terms energy: -158.584030 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.811 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -543.718161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925631 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.001 local terms energy: -149.257391 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -545.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.289030 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.005 local terms energy: -144.565451 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -490.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.169011 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.683 local terms energy: -133.444070 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -491.794493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102424 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.297 local terms energy: -126.233946 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -481.218778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.139206 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -125.347 Base-Backbone interact. energy: -1.352 local terms energy: -126.032093 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -28.742 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -444.366506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979613 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -118.382 Base-Backbone interact. energy: 2.360 local terms energy: -119.773149 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -379.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271915 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.387 local terms energy: -117.326932 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -574.679042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914623 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.135836 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -571.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031753 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.006 local terms energy: -159.008857 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.004 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -570.142762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446609 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.006 local terms energy: -171.308140 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -544.576167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021826 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.118 local terms energy: -158.483151 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -46.973 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497421 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.003 local terms energy: -148.125595 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -494.431546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.975910 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -138.752 Base-Backbone interact. energy: -1.275 local terms energy: -124.448387 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -484.947805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.947805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308710 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.048 local terms energy: -116.993141 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.617 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -466.744814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.762318 (E_RNA) where: Base-Base interactions energy: -343.011 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.361 local terms energy: -124.390001 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -31.324 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -469.689368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765574 (E_RNA) where: Base-Base interactions energy: -339.955 where: short stacking energy: -124.645 Base-Backbone interact. energy: 1.608 local terms energy: -132.418115 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -388.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.219794 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -102.090 Base-Backbone interact. energy: -1.116 local terms energy: -115.587915 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -571.074549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471483 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.014 local terms energy: -163.230585 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -561.405589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757238 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.650592 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -569.205545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460382 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.455 local terms energy: -154.014311 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -551.661755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242628 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.002 local terms energy: -143.148048 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -519.318981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.991046 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.365 local terms energy: -139.631000 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -37.812 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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -536.342896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722846 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.393 local terms energy: -143.149825 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -482.092231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732071 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.722 local terms energy: -118.600883 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -33.703 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -479.111151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666231 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.169 local terms energy: -125.112487 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -425.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.432617 (E_RNA) where: Base-Base interactions energy: -325.115 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.682 local terms energy: -101.636000 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -378.591176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.591176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585751 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.262 local terms energy: -105.108682 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -569.052768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314097 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.006 local terms energy: -169.216911 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -569.427983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699563 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.285 local terms energy: -159.457683 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -568.948821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091222 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.291 local terms energy: -155.934982 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.051 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: 361 Temperature: 1.050000 Total energy: -556.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106553 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.001 local terms energy: -153.334039 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -528.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612881 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -146.013 Base-Backbone interact. energy: 1.471 local terms energy: -148.124338 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.671 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -522.856815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.856815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371474 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -144.140 Base-Backbone interact. energy: 0.889 local terms energy: -142.228972 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -489.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862758 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -133.547 Base-Backbone interact. energy: 0.816 local terms energy: -143.038667 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -34.989 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -471.576424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907263 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.254 local terms energy: -131.486313 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -436.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637874 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.204 local terms energy: -111.397644 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -33.565 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -390.781596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.781596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.829263 (E_RNA) where: Base-Base interactions energy: -279.268 where: short stacking energy: -93.476 Base-Backbone interact. energy: 1.516 local terms energy: -116.077852 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -18.964 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -573.979734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118908 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.008 local terms energy: -160.263226 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -560.486239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786545 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.264 local terms energy: -153.142343 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -564.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912688 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.164 local terms energy: -158.698001 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.049 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -547.409035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632239 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.001 local terms energy: -152.480725 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -544.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449566 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.021 local terms energy: -141.343053 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -510.144586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.144586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952577 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.280 local terms energy: -151.787488 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -482.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077003 (E_RNA) where: Base-Base interactions energy: -356.440 where: short stacking energy: -130.452 Base-Backbone interact. energy: 3.728 local terms energy: -130.365430 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -34.341 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -464.474630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.332066 (E_RNA) where: Base-Base interactions energy: -342.613 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.773 local terms energy: -121.946699 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -375.584498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.584498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.558762 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.028 local terms energy: -120.439132 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -434.089155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.089155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.276134 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -118.673 Base-Backbone interact. energy: -1.227 local terms energy: -119.103667 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -579.755098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870159 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.003 local terms energy: -162.033577 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.635 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: 363 Temperature: 0.950000 Total energy: -565.993297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129904 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.002 local terms energy: -158.196296 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -558.685273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022797 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.263 local terms energy: -153.733373 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -545.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911052 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.001 local terms energy: -149.408479 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -553.963246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353379 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.010 local terms energy: -159.742430 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.570 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -520.104331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685422 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -153.113 Base-Backbone interact. energy: -2.484 local terms energy: -125.908688 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.887 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -468.489652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001945 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -127.194 Base-Backbone interact. energy: 0.625 local terms energy: -131.290142 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -30.356 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -462.702144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767078 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -122.661 Base-Backbone interact. energy: 0.060 local terms energy: -135.523785 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 3.065 (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: 363 Temperature: 1.300000 Total energy: -377.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393593 (E_RNA) where: Base-Base interactions energy: -289.338 where: short stacking energy: -108.384 Base-Backbone interact. energy: 3.672 local terms energy: -97.727326 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -449.833971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.833971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.571659 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.073 local terms energy: -119.435446 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 2.738 (S_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: -570.232594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968131 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.004 local terms energy: -163.470602 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.736 (S_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: 364 Temperature: 0.950000 Total energy: -569.875849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110624 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.006 local terms energy: -153.325087 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -556.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399515 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.608 local terms energy: -159.846136 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -44.215 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -558.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365809 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -154.946613 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -555.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304375 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.005 local terms energy: -157.139070 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.408 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -493.992781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685490 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -136.661 Base-Backbone interact. energy: 2.198 local terms energy: -135.088320 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.827 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -486.136951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.136951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062139 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.544 local terms energy: -132.888895 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -451.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608947 (E_RNA) where: Base-Base interactions energy: -337.414 where: short stacking energy: -123.939 Base-Backbone interact. energy: 0.869 local terms energy: -118.063504 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 2.652 (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: 364 Temperature: 1.300000 Total energy: -464.991028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.138942 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.709 local terms energy: -111.404973 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -366.710703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258214 (E_RNA) where: Base-Base interactions energy: -270.525 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.791 local terms energy: -105.186168 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -575.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411991 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.000 local terms energy: -157.980408 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.645 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -558.224002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387497 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.241 local terms energy: -147.036040 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -564.038804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176919 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.050 local terms energy: -163.917864 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.563 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -556.496162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707918 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.003 local terms energy: -148.939090 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -541.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220032 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.002 local terms energy: -153.225066 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -500.705693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951944 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.241 local terms energy: -130.049817 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -476.874243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.874243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302610 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -135.299 Base-Backbone interact. energy: 1.134 local terms energy: -135.956771 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 3.428 (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: 365 Temperature: 1.250000 Total energy: -473.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.083856 (E_RNA) where: Base-Base interactions energy: -356.663 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.410 local terms energy: -121.011164 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -420.252818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.252818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896365 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.263 local terms energy: -116.600333 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -375.578712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.578712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395000 (E_RNA) where: Base-Base interactions energy: -276.204 where: short stacking energy: -89.195 Base-Backbone interact. energy: 0.529 local terms energy: -108.720408 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -20.372 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -574.708010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946254 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -163.208955 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -572.554475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720529 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.213 local terms energy: -153.588190 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.935 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -561.035498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411801 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.240 local terms energy: -148.046036 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -563.120270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243141 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.049 local terms energy: -157.539492 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -537.146009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218450 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.490 local terms energy: -146.213193 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -520.731853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.731853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154485 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -145.729 Base-Backbone interact. energy: 0.873 local terms energy: -138.986454 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.137 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: 366 Temperature: 1.200000 Total energy: -470.147279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.147279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.864434 (E_RNA) where: Base-Base interactions energy: -330.394 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.423 local terms energy: -141.047191 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -465.451204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.500621 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -125.954 Base-Backbone interact. energy: -1.059 local terms energy: -129.025146 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -37.922 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -428.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.329415 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.709 local terms energy: -108.171888 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -378.712655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.385436 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -106.636 Base-Backbone interact. energy: 4.093 local terms energy: -110.190573 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -581.996755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077927 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.495 local terms energy: -166.689748 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -567.501833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023153 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.009 local terms energy: -160.207641 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.184 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -575.809418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078913 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.335 local terms energy: -157.773717 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -555.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095731 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.076 local terms energy: -154.491492 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -548.020171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386360 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.040 local terms energy: -142.189171 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -51.412 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -495.724767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491317 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -133.512 Base-Backbone interact. energy: 1.267 local terms energy: -121.879225 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.767 (S_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: -485.133783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.040004 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -133.744 Base-Backbone interact. energy: -1.032 local terms energy: -126.823758 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -430.472234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.472234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.740975 (E_RNA) where: Base-Base interactions energy: -309.410 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.634 local terms energy: -122.697570 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -31.076 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -453.025212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.025212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.312082 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.110 local terms energy: -130.599540 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -391.386483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.386483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.140065 (E_RNA) where: Base-Base interactions energy: -286.757 where: short stacking energy: -112.933 Base-Backbone interact. energy: 3.355 local terms energy: -117.737737 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 9.754 (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: 368 Temperature: 0.900000 Total energy: -578.884163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121842 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.577 local terms energy: -162.820185 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -562.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075423 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.002 local terms energy: -159.522149 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -557.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574380 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.015 local terms energy: -158.668583 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.384 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -574.077379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338348 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.007 local terms energy: -159.400953 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.138 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -524.733593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.733593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526050 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -145.933 Base-Backbone interact. energy: -1.122 local terms energy: -147.958453 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -39.625 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -538.741225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.265600 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.025 local terms energy: -141.956128 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -47.593 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -441.810619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.810619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641911 (E_RNA) where: Base-Base interactions energy: -328.087 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.250 local terms energy: -116.305480 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -473.546962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.546962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999330 (E_RNA) where: Base-Base interactions energy: -338.091 where: short stacking energy: -131.025 Base-Backbone interact. energy: 1.319 local terms energy: -139.227921 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -451.574096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.574096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.699196 (E_RNA) where: Base-Base interactions energy: -332.617 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.107 local terms energy: -121.975887 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -30.736 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -358.777669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544116 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -106.795 Base-Backbone interact. energy: 4.760 local terms energy: -102.321239 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 13.766 (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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -577.457310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655234 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.007 local terms energy: -162.629840 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.901 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -564.266568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437815 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.190 local terms energy: -154.860378 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.641 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -568.911142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214523 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.003 local terms energy: -147.509614 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -559.335218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553318 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.014 local terms energy: -152.838060 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -517.728401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.728401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010550 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -146.348 Base-Backbone interact. energy: 2.757 local terms energy: -149.330523 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -38.462 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -538.642932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730771 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.171 local terms energy: -140.530932 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -445.179761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.179761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656790 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -125.823 Base-Backbone interact. energy: 2.738 local terms energy: -111.305374 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -29.995 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -479.828707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.828707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667598 (E_RNA) where: Base-Base interactions energy: -358.339 where: short stacking energy: -132.228 Base-Backbone interact. energy: 1.071 local terms energy: -126.399742 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -461.887087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.340748 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -131.524 Base-Backbone interact. energy: 0.509 local terms energy: -126.587731 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -352.365587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.365587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168419 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.845 local terms energy: -103.356864 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -583.648113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828361 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.002 local terms energy: -159.620463 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.592 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -559.570901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651401 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.369 local terms energy: -157.067361 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.010683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519478 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.044 local terms energy: -171.923388 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -547.251181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710894 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.000 local terms energy: -145.981989 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -547.067255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308651 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -159.014 Base-Backbone interact. energy: 0.580 local terms energy: -152.351362 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -501.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370118 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -149.181 Base-Backbone interact. energy: 2.415 local terms energy: -122.581000 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -487.712858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.712858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483774 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -133.412 Base-Backbone interact. energy: -1.193 local terms energy: -141.672298 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.771 (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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -411.782565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.782565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.866724 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -115.706 Base-Backbone interact. energy: 0.981 local terms energy: -112.242854 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -446.187120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.187120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.825249 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.339 local terms energy: -125.423450 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -375.215773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.215773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517792 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -106.957 Base-Backbone interact. energy: 2.233 local terms energy: -123.036891 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 11.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -582.987168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035397 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.047 local terms energy: -165.805428 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -580.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776768 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.007 local terms energy: -169.535636 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -560.225598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395127 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.075 local terms energy: -156.026686 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.192 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -532.529405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832677 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.234 local terms energy: -143.899979 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -42.584 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -553.344391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679975 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.557 local terms energy: -147.688279 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -499.984620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942048 (E_RNA) where: Base-Base interactions energy: -369.189 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.083 local terms energy: -131.670963 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -35.525 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -477.665039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.659729 (E_RNA) where: Base-Base interactions energy: -356.358 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.440 local terms energy: -122.861714 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -464.783791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.783791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.087087 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -130.127 Base-Backbone interact. energy: 0.081 local terms energy: -133.757289 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -38.284 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -384.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.989177 (E_RNA) where: Base-Base interactions energy: -280.968 where: short stacking energy: -107.010 Base-Backbone interact. energy: 2.962 local terms energy: -112.984141 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -374.122484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.122484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.795575 (E_RNA) where: Base-Base interactions energy: -287.241 where: short stacking energy: -110.956 Base-Backbone interact. energy: 1.761 local terms energy: -97.316226 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -574.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884346 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.094 local terms energy: -164.951599 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -573.009182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659059 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.002 local terms energy: -163.660501 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -544.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789602 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.249 local terms energy: -153.524161 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -43.303 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -546.739235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111481 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.414 local terms energy: -156.714171 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -543.440544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701294 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.324226 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.518 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -501.624884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.624884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.617180 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.485 local terms energy: -126.179306 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.992 (S_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: 372 Temperature: 1.200000 Total energy: -464.891882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.109204 (E_RNA) where: Base-Base interactions energy: -344.002 where: short stacking energy: -127.135 Base-Backbone interact. energy: -1.342 local terms energy: -125.766058 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -462.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877863 (E_RNA) where: Base-Base interactions energy: -339.598 where: short stacking energy: -126.363 Base-Backbone interact. energy: 4.941 local terms energy: -129.508953 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -381.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.356490 (E_RNA) where: Base-Base interactions energy: -269.001 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.099 local terms energy: -121.256533 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -378.775310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.775310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.622469 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.328 local terms energy: -118.385849 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -579.523425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536496 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.083 local terms energy: -170.209912 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -578.064972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355675 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.001 local terms energy: -164.519080 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.258 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -555.929881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361136 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.192 local terms energy: -158.895747 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.867036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150956 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.649 local terms energy: -152.077217 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -543.095524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413903 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.330 local terms energy: -146.633127 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -500.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.685583 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -140.284 Base-Backbone interact. energy: 0.286 local terms energy: -123.735182 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -34.069 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -477.819035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785965 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -127.243 Base-Backbone interact. energy: 5.757 local terms energy: -130.020582 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -419.108665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.108665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859040 (E_RNA) where: Base-Base interactions energy: -303.563 where: short stacking energy: -107.058 Base-Backbone interact. energy: 0.393 local terms energy: -122.689275 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -428.064959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.064959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.740585 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -118.539 Base-Backbone interact. energy: -1.768 local terms energy: -114.126027 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -343.468377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.468377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.665373 (E_RNA) where: Base-Base interactions energy: -262.843 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.941 local terms energy: -86.881026 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -581.263255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370911 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.003 local terms energy: -166.503200 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -572.448842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759148 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.391613 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -557.594594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151160 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.015 local terms energy: -154.976659 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -549.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261269 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.582 local terms energy: -146.618631 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.600 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -546.195420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430001 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.090 local terms energy: -151.272189 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -482.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.773702 (E_RNA) where: Base-Base interactions energy: -354.003 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.295 local terms energy: -129.475132 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.397 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -474.825349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.825349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.203325 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -129.901 Base-Backbone interact. energy: 1.635 local terms energy: -136.798800 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.284 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -414.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.520362 (E_RNA) where: Base-Base interactions energy: -295.563 where: short stacking energy: -111.079 Base-Backbone interact. energy: 0.021 local terms energy: -122.979080 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -27.751 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -428.612667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.612667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.578614 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.255 local terms energy: -119.301273 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -361.900509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.363014 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.385 local terms energy: -109.021208 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -581.898845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001364 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.003 local terms energy: -170.870589 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -574.812380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862641 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.012 local terms energy: -164.892633 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -558.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455776 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.008 local terms energy: -149.792921 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.680 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: 375 Temperature: 1.050000 Total energy: -550.141498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390048 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.934 local terms energy: -158.672323 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -45.842 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -539.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217530 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.575 local terms energy: -139.152538 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -477.822670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.528940 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -133.156 Base-Backbone interact. energy: -1.266 local terms energy: -127.861109 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -33.886 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -498.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206788 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -147.953 Base-Backbone interact. energy: 4.587 local terms energy: -140.289042 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.855 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -466.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507562 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -129.204 Base-Backbone interact. energy: 3.204 local terms energy: -121.673096 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.942 (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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -393.878262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.842610 (E_RNA) where: Base-Base interactions energy: -282.740 where: short stacking energy: -104.574 Base-Backbone interact. energy: 1.263 local terms energy: -117.366320 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -357.186688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.186688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.465749 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -95.084 Base-Backbone interact. energy: -1.200 local terms energy: -98.909034 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -576.639146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759416 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.008 local terms energy: -163.312503 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -575.377547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587980 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.000 local terms energy: -155.543936 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -559.498419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511937 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.007 local terms energy: -152.182242 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -566.011388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168834 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.111 local terms energy: -154.427048 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -505.432132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.381613 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.992 local terms energy: -139.143620 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. 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: -551.518414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767742 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.002 local terms energy: -156.564808 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.276 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -484.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903000 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -133.791 Base-Backbone interact. energy: 0.896 local terms energy: -131.477722 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -470.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.428687 (E_RNA) where: Base-Base interactions energy: -347.585 where: short stacking energy: -132.127 Base-Backbone interact. energy: 1.517 local terms energy: -125.360683 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -32.866 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -365.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.111315 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -96.508 Base-Backbone interact. energy: -1.640 local terms energy: -89.318166 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -350.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.868025 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.834 local terms energy: -100.512276 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -579.584609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764175 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.184 local terms energy: -167.226553 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -571.600596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697177 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.010 local terms energy: -162.622372 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.651 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -559.744163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458371 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.028 local terms energy: -155.512954 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -47.432 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -555.178383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342081 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.130 local terms energy: -150.454599 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -500.571627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.124271 (E_RNA) where: Base-Base interactions energy: -357.150 where: short stacking energy: -137.891 Base-Backbone interact. energy: -2.554 local terms energy: -144.420264 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -528.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645784 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -141.844 Base-Backbone interact. energy: -0.002 local terms energy: -150.073156 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -473.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.304360 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.896 local terms energy: -133.025973 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -477.488795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.488795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.430541 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -124.078 Base-Backbone interact. energy: 1.567 local terms energy: -142.453253 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.942 (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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -397.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.085003 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -108.694 Base-Backbone interact. energy: 1.419 local terms energy: -118.115141 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -360.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.618794 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -99.146 Base-Backbone interact. energy: 2.754 local terms energy: -107.743748 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -578.525683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691139 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.128 local terms energy: -162.549189 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -562.052306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263448 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.002 local terms energy: -159.121111 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -558.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596331 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.002 local terms energy: -155.543329 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.832 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -554.897765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.366934 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.085 local terms energy: -153.204320 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -539.773579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860716 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.005 local terms energy: -150.000136 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -482.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010636 (E_RNA) where: Base-Base interactions energy: -347.503 where: short stacking energy: -132.566 Base-Backbone interact. energy: 6.767 local terms energy: -143.274784 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -38.470 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -476.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354889 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.801 local terms energy: -131.522220 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -33.234 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -480.480305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.480305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882525 (E_RNA) where: Base-Base interactions energy: -342.536 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.811 local terms energy: -138.535615 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -393.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122836 (E_RNA) where: Base-Base interactions energy: -290.502 where: short stacking energy: -105.187 Base-Backbone interact. energy: 0.614 local terms energy: -110.234977 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 6.150 (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: 378 Temperature: 1.350000 Total energy: -341.967179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.317587 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.612 local terms energy: -113.288071 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -574.240515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616398 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.581 local terms energy: -165.527155 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.688 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -571.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015644 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.009 local terms energy: -161.435601 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.278 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -564.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228744 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.015 local terms energy: -156.696829 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -547.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901607 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.607 local terms energy: -154.348687 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -546.477138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.477138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599366 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.001 local terms energy: -149.250714 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -495.106454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.106454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910775 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -131.905 Base-Backbone interact. energy: 3.236 local terms energy: -134.837683 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -33.864 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -475.111403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784630 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.908 local terms energy: -130.753825 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -463.110900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.110900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532137 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.135 local terms energy: -111.594722 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -32.919 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -397.646155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.646155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.212336 (E_RNA) where: Base-Base interactions energy: -288.467 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.387 local terms energy: -113.358964 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -341.283870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.283870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.781835 (E_RNA) where: Base-Base interactions energy: -254.074 where: short stacking energy: -97.681 Base-Backbone interact. energy: -1.090 local terms energy: -96.617876 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 10.498 (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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -579.046283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371969 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.000 local terms energy: -159.752727 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -577.178256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465077 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.177 local terms energy: -156.279645 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.716 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -562.432185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748624 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.789 local terms energy: -162.528638 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.844 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: 380 Temperature: 1.050000 Total energy: -551.174819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736029 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.059 local terms energy: -143.505376 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -561.433360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822805 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.233 local terms energy: -156.608505 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -478.636961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949440 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -130.651 Base-Backbone interact. energy: 1.177 local terms energy: -129.349925 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.580 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -481.654183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.654183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.048808 (E_RNA) where: Base-Base interactions energy: -352.085 where: short stacking energy: -131.153 Base-Backbone interact. energy: 3.409 local terms energy: -138.372588 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 5.395 (S_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: 380 Temperature: 1.250000 Total energy: -463.745842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.745842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.485209 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.167 local terms energy: -126.429631 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -380.509924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.509924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029008 (E_RNA) where: Base-Base interactions energy: -279.691 where: short stacking energy: -96.389 Base-Backbone interact. energy: 0.555 local terms energy: -106.893243 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -326.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.438989 (E_RNA) where: Base-Base interactions energy: -236.896 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.673 local terms energy: -99.870346 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 10.709 (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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -580.985284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175359 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.043 local terms energy: -163.276074 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.232 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -561.596953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895629 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.008 local terms energy: -159.999317 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.161 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -565.299545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536280 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.255 local terms energy: -157.298551 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -554.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652950 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.005 local terms energy: -138.438916 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -550.238302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503181 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.015 local terms energy: -146.411399 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -495.490032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.490032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651026 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.827 local terms energy: -136.413791 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.676 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -488.173891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911568 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -128.030 Base-Backbone interact. energy: 1.511 local terms energy: -133.106383 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -464.867855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.867855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057824 (E_RNA) where: Base-Base interactions energy: -343.415 where: short stacking energy: -125.306 Base-Backbone interact. energy: 5.036 local terms energy: -128.679577 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -400.445677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.445677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.730889 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -109.806 Base-Backbone interact. energy: 0.934 local terms energy: -97.574379 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -337.943927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.943927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764696 (E_RNA) where: Base-Base interactions energy: -252.971 where: short stacking energy: -93.489 Base-Backbone interact. energy: 1.915 local terms energy: -91.707907 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -1.441 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 4.821 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -583.847924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928763 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.002 local terms energy: -167.138342 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -567.875883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155829 (E_RNA) where: Base-Base interactions energy: -410.534 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.258 local terms energy: -157.363486 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.082 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -567.096552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303759 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.671415 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -555.595708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200643 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.005 local terms energy: -152.393478 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -45.269 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -527.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743852 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.017 local terms energy: -143.369198 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -487.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.948953 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -132.325 Base-Backbone interact. energy: 0.560 local terms energy: -122.298039 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -478.472258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.472258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.811775 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -131.111 Base-Backbone interact. energy: 8.653 local terms energy: -128.860096 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -463.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244372 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -134.035 Base-Backbone interact. energy: 1.081 local terms energy: -132.232995 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -35.095 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -395.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692070 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -104.686 Base-Backbone interact. energy: 3.351 local terms energy: -117.842843 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 4.539 (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: 382 Temperature: 1.350000 Total energy: -373.288386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.750848 (E_RNA) where: Base-Base interactions energy: -269.761 where: short stacking energy: -91.569 Base-Backbone interact. energy: 3.194 local terms energy: -115.183358 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 8.462 (S_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: 383 Temperature: 0.900000 Total energy: -585.990838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260660 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.993628 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -573.856515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046490 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.006 local terms energy: -159.483087 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -555.978640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206595 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.239 local terms energy: -148.480997 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -554.225347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.379273 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.002 local terms energy: -150.818447 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -534.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.018384 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.003 local terms energy: -160.609828 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -473.391984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.391984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783247 (E_RNA) where: Base-Base interactions energy: -345.939 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.055 local terms energy: -132.789260 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 5.391 (S_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: 383 Temperature: 1.200000 Total energy: -466.468076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.232946 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -129.631 Base-Backbone interact. energy: 0.789 local terms energy: -117.980552 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -29.718 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -451.664960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076412 (E_RNA) where: Base-Base interactions energy: -336.674 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.544 local terms energy: -118.857765 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -401.072016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139815 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.349 local terms energy: -113.580703 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -360.235299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.235299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.755267 (E_RNA) where: Base-Base interactions energy: -262.752 where: short stacking energy: -99.521 Base-Backbone interact. energy: 2.647 local terms energy: -107.649994 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -23.745 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -585.869901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018465 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.143 local terms energy: -169.460604 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.234 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -578.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692560 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.284 local terms energy: -162.277958 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.256 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: 384 Temperature: 1.000000 Total energy: -559.257271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537417 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.798 local terms energy: -158.403292 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -561.151977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221189 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.016 local terms energy: -149.979829 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -535.338142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522046 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.121 local terms energy: -142.829523 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -491.843311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.843311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723712 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -131.629 Base-Backbone interact. energy: 2.540 local terms energy: -132.280051 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -488.850310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.907928 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.171 local terms energy: -135.854315 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -442.452683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.452683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268344 (E_RNA) where: Base-Base interactions energy: -320.554 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.371 local terms energy: -123.343373 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -422.788878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.462025 (E_RNA) where: Base-Base interactions energy: -330.651 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.148 local terms energy: -101.663059 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -358.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760510 (E_RNA) where: Base-Base interactions energy: -260.063 where: short stacking energy: -95.820 Base-Backbone interact. energy: 6.720 local terms energy: -115.417255 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -587.654669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845112 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.000 local terms energy: -174.221995 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -54.345 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -575.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286619 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -162.372 Base-Backbone interact. energy: 0.492 local terms energy: -164.411339 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -565.800502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157863 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.748053 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -535.760147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.089515 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.221 local terms energy: -136.422107 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -543.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278165 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.002 local terms energy: -152.098061 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -500.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.649181 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -134.896 Base-Backbone interact. energy: 2.660 local terms energy: -140.069759 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -478.836012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273905 (E_RNA) where: Base-Base interactions energy: -346.609 where: short stacking energy: -131.365 Base-Backbone interact. energy: 1.122 local terms energy: -139.786717 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 6.438 (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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -440.815323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.904886 (E_RNA) where: Base-Base interactions energy: -340.688 where: short stacking energy: -125.808 Base-Backbone interact. energy: 0.844 local terms energy: -103.061121 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -440.449685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.562572 (E_RNA) where: Base-Base interactions energy: -332.152 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.348 local terms energy: -112.062701 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.475 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -326.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250538 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -82.961 Base-Backbone interact. energy: 0.125 local terms energy: -92.315390 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -581.475730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589174 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.001 local terms energy: -162.442685 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -569.609176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.609176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394205 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.042 local terms energy: -160.645775 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.435 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -563.426470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789060 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.103 local terms energy: -155.127847 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -549.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886018 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.203 local terms energy: -154.222103 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -540.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666908 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.013 local terms energy: -151.625819 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -504.528399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.687008 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -146.541 Base-Backbone interact. energy: 1.993 local terms energy: -123.485977 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -456.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.838526 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.486 local terms energy: -133.742520 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -418.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.183320 (E_RNA) where: Base-Base interactions energy: -304.672 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.356 local terms energy: -118.155343 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 4.281 (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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -404.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.862693 (E_RNA) where: Base-Base interactions energy: -293.495 where: short stacking energy: -112.320 Base-Backbone interact. energy: 1.138 local terms energy: -119.505250 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 7.005 (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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -329.676904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.676904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.978007 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -94.684 Base-Backbone interact. energy: 7.895 local terms energy: -102.890196 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -577.734250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185741 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.021 local terms energy: -159.497220 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -51.294 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: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -567.546018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757132 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.123 local terms energy: -160.788324 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -568.618676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946253 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.002 local terms energy: -152.502917 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.379 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -542.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336524 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.045 local terms energy: -149.611042 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -543.807835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035911 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.005 local terms energy: -142.664822 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -508.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491282 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -140.118 Base-Backbone interact. energy: 1.342 local terms energy: -133.781730 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -448.906153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.906153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.471113 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -131.745 Base-Backbone interact. energy: 1.346 local terms energy: -126.282398 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -427.720642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.720642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.520669 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -119.900 Base-Backbone interact. energy: 4.158 local terms energy: -109.607381 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 5.800 (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: 387 Temperature: 1.300000 Total energy: -433.990919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.990919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.553148 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.635 local terms energy: -125.641520 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -321.658503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.658503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.323249 (E_RNA) where: Base-Base interactions energy: -219.063 where: short stacking energy: -85.372 Base-Backbone interact. energy: -1.380 local terms energy: -116.880437 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 15.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -578.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083414 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.075284 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -580.452655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007467 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.297 local terms energy: -164.912221 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.555 (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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -560.060726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332675 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.006 local terms energy: -164.871910 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.335 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -555.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862113 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.251 local terms energy: -163.392341 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -553.052345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318214 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.433 local terms energy: -147.620441 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -491.563525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.127225 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.269 local terms energy: -131.618466 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -420.969500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.573343 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.376 local terms energy: -107.993703 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -454.802114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944305 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.632 local terms energy: -117.307864 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -422.428933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.428933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179837 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.697 local terms energy: -116.288691 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -322.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816172 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -86.704 Base-Backbone interact. energy: 1.086 local terms energy: -105.102413 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 15.880 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -573.526019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594200 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.004 local terms energy: -160.154218 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -46.949 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -574.886489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182132 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.214 local terms energy: -156.703324 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -566.776567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920050 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.443 local terms energy: -154.863700 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -50.259 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -556.370658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697550 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.482 local terms energy: -154.050804 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.851 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -540.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965001 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -151.533 Base-Backbone interact. energy: 2.517 local terms energy: -147.931947 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -466.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116431 (E_RNA) where: Base-Base interactions energy: -343.544 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.541 local terms energy: -127.031003 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -485.584009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.759312 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.738 local terms energy: -135.155662 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -448.526300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.526300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496078 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -114.447 Base-Backbone interact. energy: -1.365 local terms energy: -117.929247 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -30.599 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -428.402243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.340783 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.194 local terms energy: -133.581873 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -344.617502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.617502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.753945 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.873 local terms energy: -96.431992 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -578.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971841 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.000 local terms energy: -169.463181 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -578.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633422 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.217 local terms energy: -157.614375 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.388 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -561.152232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406506 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.007 local terms energy: -156.705555 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -44.612 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -557.182446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364501 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.000 local terms energy: -159.889495 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -467.050323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690840 (E_RNA) where: Base-Base interactions energy: -338.268 where: short stacking energy: -140.476 Base-Backbone interact. energy: 1.199 local terms energy: -139.621786 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 9.641 (S_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: 390 Temperature: 1.150000 Total energy: -534.736559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856937 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.004 local terms energy: -137.575570 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -491.652728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668398 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.712 local terms energy: -134.079418 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -474.554913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.554913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.222553 (E_RNA) where: Base-Base interactions energy: -339.139 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.290 local terms energy: -135.793337 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.444 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -432.929280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.929280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894462 (E_RNA) where: Base-Base interactions energy: -313.602 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.237 local terms energy: -123.055129 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 3.965 (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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -359.058321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.058321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.627850 (E_RNA) where: Base-Base interactions energy: -268.229 where: short stacking energy: -100.339 Base-Backbone interact. energy: 2.439 local terms energy: -100.838656 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -583.569493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719748 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.326 local terms energy: -170.788289 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.094 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -567.623481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801321 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.002 local terms energy: -160.061480 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.861 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: 391 Temperature: 1.000000 Total energy: -573.637539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687589 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.625 local terms energy: -159.266937 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -558.833868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873496 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.101 local terms energy: -156.994230 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -470.402079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.402079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.913844 (E_RNA) where: Base-Base interactions energy: -354.905 where: short stacking energy: -126.975 Base-Backbone interact. energy: 1.327 local terms energy: -119.335852 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -29.953 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -538.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808887 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.647 local terms energy: -150.776992 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -504.629586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357306 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -144.318 Base-Backbone interact. energy: 0.918 local terms energy: -136.811859 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -456.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.096815 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -123.564 Base-Backbone interact. energy: 0.433 local terms energy: -121.987171 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -38.211 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -427.579806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.579806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.416220 (E_RNA) where: Base-Base interactions energy: -317.677 where: short stacking energy: -116.978 Base-Backbone interact. energy: -2.005 local terms energy: -112.734433 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -367.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.343551 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.763 local terms energy: -115.131105 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -577.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848178 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.005 local terms energy: -164.111099 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -573.857465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121089 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -162.194988 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -568.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636703 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.005 local terms energy: -165.589664 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -563.089492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277595 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.009 local terms energy: -153.043450 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.588 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -534.886094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801046 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.003 local terms energy: -139.892903 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -462.291048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.291048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930004 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -127.227 Base-Backbone interact. energy: -0.157 local terms energy: -128.911803 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -498.441144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012248 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.203 local terms energy: -128.852173 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -470.823480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.823480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118214 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -130.094 Base-Backbone interact. energy: 1.090 local terms energy: -126.408428 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.319 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -421.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.761892 (E_RNA) where: Base-Base interactions energy: -313.675 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.108 local terms energy: -113.978583 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. 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: -356.352278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.352278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.612791 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -105.004 Base-Backbone interact. energy: 0.044 local terms energy: -105.675773 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -571.456759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033210 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.077 local terms energy: -156.993660 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -46.580 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -563.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984726 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -161.853 Base-Backbone interact. energy: 1.158 local terms energy: -161.513978 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -567.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592364 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.075 local terms energy: -160.169824 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -558.503538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713724 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.042 local terms energy: -157.442431 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.210 (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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -548.923868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121923 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.239 local terms energy: -147.862111 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -509.184334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668687 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.976 local terms energy: -145.694379 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -460.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650779 (E_RNA) where: Base-Base interactions energy: -340.737 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.185 local terms energy: -122.728637 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -34.768 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -448.700473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466734 (E_RNA) where: Base-Base interactions energy: -332.067 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.458 local terms energy: -122.193713 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -432.424850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.424850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.237135 (E_RNA) where: Base-Base interactions energy: -324.029 where: short stacking energy: -117.742 Base-Backbone interact. energy: 0.899 local terms energy: -111.106814 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -30.536 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -354.693998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516062 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -81.226 Base-Backbone interact. energy: 1.567 local terms energy: -103.655859 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -578.066208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345736 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -164.246245 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.275 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -574.176726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.176726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408244 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.002 local terms energy: -165.177791 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.782 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -568.507306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549905 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.015 local terms energy: -163.775584 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -556.514565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568618 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.054 local terms energy: -155.998189 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -510.842583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243352 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -138.356 Base-Backbone interact. energy: -1.163 local terms energy: -129.674654 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -535.874017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.874017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226640 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.069 local terms energy: -141.899922 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -478.414354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.414354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430540 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -128.412 Base-Backbone interact. energy: 0.877 local terms energy: -120.685721 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -32.267 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -446.945714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.945714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728867 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.538 local terms energy: -132.390809 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -395.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.522192 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -108.865 Base-Backbone interact. energy: -1.595 local terms energy: -119.510464 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -410.540355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.540355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.579452 (E_RNA) where: Base-Base interactions energy: -302.223 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.393 local terms energy: -113.964257 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -581.545429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676454 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.168 local terms energy: -169.171638 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -572.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481096 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.401 local terms energy: -163.933396 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.551564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753502 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -167.164 Base-Backbone interact. energy: 0.187 local terms energy: -159.079768 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.872 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: 395 Temperature: 1.050000 Total energy: -557.060938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354789 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.287 local terms energy: -154.517305 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.012 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -511.256816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936158 (E_RNA) where: Base-Base interactions energy: -368.122 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.446 local terms energy: -143.368365 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -534.373852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720813 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.008 local terms energy: -146.197396 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -43.791 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -486.057006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.133978 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -133.332 Base-Backbone interact. energy: 1.637 local terms energy: -127.827392 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.637 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -447.685155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.685155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.045648 (E_RNA) where: Base-Base interactions energy: -314.857 where: short stacking energy: -113.276 Base-Backbone interact. energy: 0.403 local terms energy: -135.590945 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -387.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.565237 (E_RNA) where: Base-Base interactions energy: -276.966 where: short stacking energy: -92.930 Base-Backbone interact. energy: -1.012 local terms energy: -119.586713 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 9.695 (S_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: 395 Temperature: 1.350000 Total energy: -400.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.075035 (E_RNA) where: Base-Base interactions energy: -296.903 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.194 local terms energy: -107.977765 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -585.707952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904124 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.305 local terms energy: -163.123386 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -572.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672770 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.012 local terms energy: -158.684551 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -562.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668234 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.004 local terms energy: -148.591907 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.140 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -550.194861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564509 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.063 local terms energy: -152.932296 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -518.455728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.455728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478097 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -144.850 Base-Backbone interact. energy: 0.627 local terms energy: -140.281474 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.335 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.475566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.475566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.905238 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.002 local terms energy: -137.615619 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -492.143128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690958 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -141.597 Base-Backbone interact. energy: 3.652 local terms energy: -131.620114 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -448.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065160 (E_RNA) where: Base-Base interactions energy: -340.602 where: short stacking energy: -124.682 Base-Backbone interact. energy: 5.169 local terms energy: -114.632230 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -29.958 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -441.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794968 (E_RNA) where: Base-Base interactions energy: -339.108 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.240 local terms energy: -107.446966 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -373.694287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426875 (E_RNA) where: Base-Base interactions energy: -278.767 where: short stacking energy: -98.136 Base-Backbone interact. energy: 0.158 local terms energy: -104.275961 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -575.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861466 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.157 local terms energy: -161.202870 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -574.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149438 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.000 local terms energy: -159.049859 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -49.085 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -561.766584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960510 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.312267 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -550.773478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998796 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.006 local terms energy: -152.993689 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -523.880624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345542 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -138.763 Base-Backbone interact. energy: 2.367 local terms energy: -143.475879 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -523.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686099 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.005 local terms energy: -146.075138 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -469.311784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966898 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.241 local terms energy: -121.070619 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -36.558 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -441.483382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.483382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.143904 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.080 local terms energy: -114.418910 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.721 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -463.178124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.178124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664711 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -133.052 Base-Backbone interact. energy: 5.143 local terms energy: -123.736666 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 1.487 (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: 397 Temperature: 1.350000 Total energy: -349.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353352 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.839 local terms energy: -99.963725 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 6.486 (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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -567.580819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674938 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.003 local terms energy: -148.863295 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.251 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: 398 Temperature: 0.950000 Total energy: -566.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906248 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.002 local terms energy: -150.890590 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -573.728008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928112 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.010 local terms energy: -166.299254 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -564.754915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844442 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.001 local terms energy: -162.855561 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -543.935890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.935890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.305342 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.128 local terms energy: -148.484369 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.536 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -499.941177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496594 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.444 local terms energy: -131.934280 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -38.357 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -477.307176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892984 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.745 local terms energy: -130.715758 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -416.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.829793 (E_RNA) where: Base-Base interactions energy: -305.374 where: short stacking energy: -121.796 Base-Backbone interact. energy: 1.799 local terms energy: -121.254758 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -464.846629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929572 (E_RNA) where: Base-Base interactions energy: -336.407 where: short stacking energy: -128.141 Base-Backbone interact. energy: -1.036 local terms energy: -131.486908 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -347.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.604925 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -104.001 Base-Backbone interact. energy: 1.329 local terms energy: -119.582155 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -571.429716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561140 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.012 local terms energy: -164.663938 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -567.750818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.750818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881669 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.086710 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -46.153 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -561.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097541 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.099 local terms energy: -147.804287 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.715 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -558.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629327 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.331 local terms energy: -152.138232 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.368 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -539.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.921143 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.578 local terms energy: -144.874110 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -43.779 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -511.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.481202 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -140.476 Base-Backbone interact. energy: -1.346 local terms energy: -132.663517 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -478.537357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530054 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.771 local terms energy: -128.444245 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -33.040 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -471.577562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.748461 (E_RNA) where: Base-Base interactions energy: -341.127 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.701 local terms energy: -130.920206 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.720 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -401.198531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.198531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.342330 (E_RNA) where: Base-Base interactions energy: -287.164 where: short stacking energy: -108.571 Base-Backbone interact. energy: 1.083 local terms energy: -120.261524 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -358.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073537 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -96.142 Base-Backbone interact. energy: 0.721 local terms energy: -107.526981 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 8.813 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -574.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019647 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.131 local terms energy: -158.499452 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.899 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -565.753509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009731 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.043 local terms energy: -155.753009 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -45.955 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -564.996189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172207 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.003 local terms energy: -156.737723 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -548.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473995 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -153.638 Base-Backbone interact. energy: 0.350 local terms energy: -147.153742 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -543.916814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261251 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.029 local terms energy: -148.488569 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -507.613793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.295327 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.327 local terms energy: -138.804055 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -479.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.939726 (E_RNA) where: Base-Base interactions energy: -351.658 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.468 local terms energy: -132.813472 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -451.655350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.655350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.901888 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -132.254 Base-Backbone interact. energy: 0.530 local terms energy: -103.966932 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -32.061 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -366.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520438 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -100.802 Base-Backbone interact. energy: 0.804 local terms energy: -127.711235 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -407.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.603108 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.083 local terms energy: -121.664624 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -586.755819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111262 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.001 local terms energy: -166.289810 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.281 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -565.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083302 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -165.674615 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -562.591532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741527 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.010 local terms energy: -158.208358 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -556.656453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759191 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.073 local terms energy: -149.261456 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -554.775803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.867892 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.614 local terms energy: -154.245070 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -513.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694585 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.807 local terms energy: -133.420013 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.148 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -514.315355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708365 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -137.305 Base-Backbone interact. energy: 1.125 local terms energy: -134.259221 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -454.647479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.384208 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -119.361 Base-Backbone interact. energy: 1.207 local terms energy: -136.327211 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -33.777 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: 401 Temperature: 1.300000 Total energy: -386.637208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.656878 (E_RNA) where: Base-Base interactions energy: -280.296 where: short stacking energy: -103.363 Base-Backbone interact. energy: 0.383 local terms energy: -114.744050 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -411.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.823386 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -110.204 Base-Backbone interact. energy: 1.287 local terms energy: -115.358824 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -578.817626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029287 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.587 local terms energy: -165.881713 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -570.134819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532589 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.002 local terms energy: -152.892492 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -558.009151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357552 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.063 local terms energy: -154.230551 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -549.997300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321144 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.002 local terms energy: -152.342127 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -552.852549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129910 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.588 local terms energy: -158.138383 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -507.867975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.867975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654340 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -137.575 Base-Backbone interact. energy: 1.411 local terms energy: -129.832336 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -35.887 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: 402 Temperature: 1.200000 Total energy: -501.466138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211827 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -143.754 Base-Backbone interact. energy: -1.889 local terms energy: -120.080184 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.633 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -453.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689316 (E_RNA) where: Base-Base interactions energy: -330.575 where: short stacking energy: -125.796 Base-Backbone interact. energy: 2.473 local terms energy: -129.586964 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -404.963953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.486586 (E_RNA) where: Base-Base interactions energy: -293.099 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.431 local terms energy: -120.957117 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 9.523 (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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -379.003215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.771350 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -110.824 Base-Backbone interact. energy: -1.595 local terms energy: -101.058903 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -574.105707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283137 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.126 local terms energy: -153.011299 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -560.285062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597398 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.008 local terms energy: -155.010493 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -568.575688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809462 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.007 local terms energy: -159.425582 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.866 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: 403 Temperature: 1.050000 Total energy: -556.829427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188706 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.010 local terms energy: -158.478213 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -549.378291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581962 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.009 local terms energy: -155.829975 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -501.346387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812257 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -130.481 Base-Backbone interact. energy: 4.934 local terms energy: -136.085741 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -491.080475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708191 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -135.236 Base-Backbone interact. energy: -1.429 local terms energy: -142.334362 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -465.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811356 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.951 local terms energy: -125.954849 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 1.434 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -394.101633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.101633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.880555 (E_RNA) where: Base-Base interactions energy: -281.689 where: short stacking energy: -97.856 Base-Backbone interact. energy: 1.382 local terms energy: -117.573532 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -387.838635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.838635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.538759 (E_RNA) where: Base-Base interactions energy: -287.580 where: short stacking energy: -106.527 Base-Backbone interact. energy: 2.500 local terms energy: -111.458823 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -573.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950132 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.004 local terms energy: -156.495530 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.288 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -580.697849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017249 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.001 local terms energy: -160.475695 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.384 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -560.465799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827801 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.097 local terms energy: -160.519480 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -564.938542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336910 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.002 local terms energy: -162.848356 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.551 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -541.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459023 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.025 local terms energy: -150.015962 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.672 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -494.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592217 (E_RNA) where: Base-Base interactions energy: -366.373 where: short stacking energy: -140.690 Base-Backbone interact. energy: 0.594 local terms energy: -129.814021 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -499.478057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893357 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.417 local terms energy: -125.377381 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -470.501019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.057679 (E_RNA) where: Base-Base interactions energy: -348.551 where: short stacking energy: -130.657 Base-Backbone interact. energy: 1.432 local terms energy: -126.938863 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -375.108001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.873328 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -101.099 Base-Backbone interact. energy: -2.869 local terms energy: -108.346147 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 7.765 (S_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: 404 Temperature: 1.350000 Total energy: -401.820431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.825263 (E_RNA) where: Base-Base interactions energy: -306.084 where: short stacking energy: -110.726 Base-Backbone interact. energy: 7.600 local terms energy: -110.010954 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -584.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524604 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.624 local terms energy: -167.314187 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -577.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691862 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.004 local terms energy: -163.825819 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -566.339541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005139 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -154.132444 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -552.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790121 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.681949 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -541.804466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.804466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889880 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.044 local terms energy: -144.781299 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -501.209390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.209390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720782 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -141.913 Base-Backbone interact. energy: 2.538 local terms energy: -134.253759 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -478.663619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740336 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -124.655 Base-Backbone interact. energy: 1.181 local terms energy: -130.924712 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -454.989870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138360 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -127.075 Base-Backbone interact. energy: 3.507 local terms energy: -131.510696 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -367.718564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.718564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.749730 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -96.845 Base-Backbone interact. energy: -1.072 local terms energy: -108.489864 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -397.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684731 (E_RNA) where: Base-Base interactions energy: -293.545 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.223 local terms energy: -106.917372 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 3.511 (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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -576.871136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024092 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.005 local terms energy: -156.368022 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.455 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -572.887314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891146 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.120 local terms energy: -159.651740 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.004 (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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -569.251664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532171 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -160.472323 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -555.264040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645688 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.160 local terms energy: -161.088156 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.631 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -556.657736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.657736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081426 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.011 local terms energy: -148.544915 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -493.496098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.578732 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -124.956 Base-Backbone interact. energy: -0.583 local terms energy: -143.063957 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -494.025455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.949401 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.116 local terms energy: -132.537838 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.924 (S_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: 406 Temperature: 1.250000 Total energy: -476.368009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.924316 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.486 local terms energy: -117.648045 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.821 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -398.446572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.446572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143174 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.558 local terms energy: -104.467871 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -369.156465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.156465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.622249 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -107.150 Base-Backbone interact. energy: -2.609 local terms energy: -108.274689 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 9.466 (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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -573.370355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545091 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -157.207 Base-Backbone interact. energy: 0.881 local terms energy: -164.891131 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.995 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -568.240090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374591 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.011 local terms energy: -156.496483 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.609 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -562.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538135 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.007 local terms energy: -160.356638 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -561.520403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698197 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.002 local terms energy: -149.336501 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -51.528 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: 407 Temperature: 1.100000 Total energy: -549.888294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335442 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.281 local terms energy: -154.076046 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -44.475 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -504.181109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061451 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.889 local terms energy: -132.542536 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -487.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742009 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.867 local terms energy: -129.760086 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -435.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.973719 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.368 local terms energy: -112.994101 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -441.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655820 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.005 local terms energy: -132.092853 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -369.082081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.082081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.863661 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -107.617 Base-Backbone interact. energy: 0.213 local terms energy: -105.527563 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 9.782 (S_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: 408 Temperature: 0.900000 Total energy: -579.364184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514923 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -161.203246 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -52.232 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -577.395767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663133 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.003 local terms energy: -169.270517 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -562.489937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.884283 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.135 local terms energy: -156.101435 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.393 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -563.261947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447095 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.636743 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -550.408408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.408408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809217 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.157 local terms energy: -148.907283 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -512.663381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.663381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256616 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -144.322 Base-Backbone interact. energy: 3.717 local terms energy: -137.184811 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.317 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -473.729672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703216 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.479 local terms energy: -118.101089 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -32.229 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -429.102443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.102443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593005 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -113.766 Base-Backbone interact. energy: 0.642 local terms energy: -114.006092 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -28.571 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -453.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.796924 (E_RNA) where: Base-Base interactions energy: -339.509 where: short stacking energy: -121.265 Base-Backbone interact. energy: 2.715 local terms energy: -119.002350 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -357.814475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.814475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.738513 (E_RNA) where: Base-Base interactions energy: -268.554 where: short stacking energy: -97.579 Base-Backbone interact. energy: 1.461 local terms energy: -97.645825 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 6.924 (S_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: 409 Temperature: 0.900000 Total energy: -577.607873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746416 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.003 local terms energy: -162.942576 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.113 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -577.764714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948196 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.227 local terms energy: -170.130094 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.927 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -566.593350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904616 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.294 local terms energy: -160.531657 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -555.937570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411272 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.068 local terms energy: -159.162508 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.374 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -547.722090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.722090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059065 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.046 local terms energy: -156.228082 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -499.378878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098238 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.526 local terms energy: -132.346763 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -496.096418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981629 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -139.167 Base-Backbone interact. energy: -2.835 local terms energy: -123.815628 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -454.416758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.416758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326075 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -124.038 Base-Backbone interact. energy: -1.073 local terms energy: -108.987674 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -422.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.134850 (E_RNA) where: Base-Base interactions energy: -304.548 where: short stacking energy: -113.307 Base-Backbone interact. energy: -1.504 local terms energy: -126.082703 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -359.145318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.081211 (E_RNA) where: Base-Base interactions energy: -275.911 where: short stacking energy: -105.201 Base-Backbone interact. energy: -1.177 local terms energy: -94.992759 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 12.936 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -585.071402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232967 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.290 local terms energy: -165.187184 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -576.878035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199796 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.123 local terms energy: -166.719630 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.385 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: 410 Temperature: 1.000000 Total energy: -561.918016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055321 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -159.320757 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -551.258337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399358 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.082 local terms energy: -136.259516 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.141 (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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -498.946793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.946793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354389 (E_RNA) where: Base-Base interactions energy: -370.228 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.277 local terms energy: -128.849700 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -545.931676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991943 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.571 local terms energy: -160.249688 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -46.759 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -493.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139500 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -129.376 Base-Backbone interact. energy: -1.160 local terms energy: -142.516802 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.727 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -492.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.498669 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -134.707 Base-Backbone interact. energy: 2.289 local terms energy: -141.605090 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -399.979177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.826624 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -104.838 Base-Backbone interact. energy: -1.179 local terms energy: -111.262317 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 11.847 (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: 410 Temperature: 1.350000 Total energy: -350.206407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.940630 (E_RNA) where: Base-Base interactions energy: -260.199 where: short stacking energy: -100.373 Base-Backbone interact. energy: -1.376 local terms energy: -98.365436 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -581.014486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337786 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.487 local terms energy: -166.923497 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842778 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.002 local terms energy: -155.033735 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -564.004811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242295 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.004 local terms energy: -160.693005 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -560.471278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679107 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.007 local terms energy: -154.287322 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -47.377 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -488.800836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.124438 (E_RNA) where: Base-Base interactions energy: -351.756 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.365 local terms energy: -137.002974 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -31.342 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -540.011005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058061 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.001 local terms energy: -153.325282 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -475.121321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368491 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -133.556 Base-Backbone interact. energy: 0.415 local terms energy: -125.615190 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.905 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -473.821351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.693879 (E_RNA) where: Base-Base interactions energy: -348.779 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.903 local terms energy: -127.754477 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -386.646714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.293976 (E_RNA) where: Base-Base interactions energy: -278.120 where: short stacking energy: -105.740 Base-Backbone interact. energy: 0.378 local terms energy: -115.979763 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -364.487508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.487508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326869 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -101.026 Base-Backbone interact. energy: 1.053 local terms energy: -112.319156 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -582.082578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204531 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -167.575 Base-Backbone interact. energy: 1.007 local terms energy: -165.700608 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -574.443553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002249 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.001 local terms energy: -162.926192 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.471 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -561.182469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311990 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.001 local terms energy: -164.600726 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -554.334527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474126 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.056 local terms energy: -153.670865 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -551.523547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025884 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.024 local terms energy: -152.236670 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.879 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -472.327794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.327794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.955332 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -132.564 Base-Backbone interact. energy: 3.136 local terms energy: -134.787530 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 5.628 (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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -491.184905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.867055 (E_RNA) where: Base-Base interactions energy: -358.286 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.601 local terms energy: -139.086510 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -466.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523755 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -128.222 Base-Backbone interact. energy: -1.376 local terms energy: -124.972969 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -391.137136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532553 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.213 local terms energy: -114.159810 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -339.534771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.534771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.396800 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -97.543 Base-Backbone interact. energy: 2.570 local terms energy: -107.888884 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -572.342389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407886 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.076 local terms energy: -156.356314 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -578.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370192 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.004 local terms energy: -168.901208 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -568.018366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335390 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.002 local terms energy: -159.449309 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -551.815447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139059 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.002 local terms energy: -149.635621 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -554.033762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395530 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.008 local terms energy: -155.173814 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -497.581444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.507342 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -142.024 Base-Backbone interact. energy: 5.127 local terms energy: -139.746316 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -483.584830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.833533 (E_RNA) where: Base-Base interactions energy: -339.691 where: short stacking energy: -131.528 Base-Backbone interact. energy: 0.591 local terms energy: -148.734086 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -465.534904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.534904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708141 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.814 local terms energy: -117.987864 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -399.073944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.073944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214173 (E_RNA) where: Base-Base interactions energy: -287.343 where: short stacking energy: -96.698 Base-Backbone interact. energy: -0.298 local terms energy: -116.573503 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 5.140 (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: 413 Temperature: 1.350000 Total energy: -322.182477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.182477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033648 (E_RNA) where: Base-Base interactions energy: -234.414 where: short stacking energy: -87.602 Base-Backbone interact. energy: -1.412 local terms energy: -100.207813 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 13.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -583.136355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303207 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.448851 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -566.458667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530941 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.133 local terms energy: -158.279045 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -565.482701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567690 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.005 local terms energy: -155.876525 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -561.920281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156861 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.240 local terms energy: -162.468785 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -539.726642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.726642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042552 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.019 local terms energy: -147.608649 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -502.357065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.338976 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.253 local terms energy: -142.270969 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -482.974373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.974373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213489 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -130.409 Base-Backbone interact. energy: 0.238 local terms energy: -131.127956 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.252 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -480.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206779 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -125.498 Base-Backbone interact. energy: -2.373 local terms energy: -127.049428 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -407.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.552535 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.785 local terms energy: -115.116892 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 6.609 (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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -312.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.609546 (E_RNA) where: Base-Base interactions energy: -208.827 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.676 local terms energy: -110.106019 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 7.073 (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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -581.114971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244665 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.405 local terms energy: -167.936750 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -52.434 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -571.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898543 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.000 local terms energy: -159.469234 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -554.448111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.789952 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.016 local terms energy: -166.754515 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.377 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -553.543098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763233 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.096 local terms energy: -151.000274 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.577 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -543.830809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957474 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.005 local terms energy: -150.253214 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -489.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.422996 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.801 local terms energy: -119.594951 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -489.002347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.605509 (E_RNA) where: Base-Base interactions energy: -354.922 where: short stacking energy: -136.734 Base-Backbone interact. energy: 1.831 local terms energy: -137.514838 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.772 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -464.375920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.004965 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -134.542 Base-Backbone interact. energy: 0.588 local terms energy: -117.398584 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -423.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.677335 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.749 local terms energy: -114.622102 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 6.397 (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: 415 Temperature: 1.350000 Total energy: -361.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533071 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.108 local terms energy: -102.545409 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 9.104 (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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -577.776063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897464 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.044 local terms energy: -165.895032 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -577.591445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700366 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.043 local terms energy: -163.723600 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -50.291 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -558.536842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963413 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.367 local terms energy: -158.253110 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.262 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -542.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669627 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -155.697 Base-Backbone interact. energy: 0.701 local terms energy: -153.588808 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -44.856 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -552.842821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179640 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.018 local terms energy: -147.075779 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -502.900371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.900371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265274 (E_RNA) where: Base-Base interactions energy: -360.035 where: short stacking energy: -137.947 Base-Backbone interact. energy: 2.650 local terms energy: -146.880580 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -463.984947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725147 (E_RNA) where: Base-Base interactions energy: -344.890 where: short stacking energy: -132.295 Base-Backbone interact. energy: 0.536 local terms energy: -123.370823 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -486.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232103 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.964 local terms energy: -137.415758 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -384.138986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614730 (E_RNA) where: Base-Base interactions energy: -283.967 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.386 local terms energy: -109.261261 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -365.961032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.961032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.494797 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -104.104 Base-Backbone interact. energy: 0.105 local terms energy: -122.422281 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 11.534 (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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -582.095296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135846 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.705 local terms energy: -160.511229 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -566.003688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236940 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.003 local terms energy: -160.607774 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -576.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701557 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.595 local terms energy: -160.452348 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -560.614757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786460 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.243 local terms energy: -155.510325 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -50.815 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -538.211964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.429798 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.008 local terms energy: -151.191584 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -501.125701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.125701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.670244 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.533 local terms energy: -149.080135 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.545 (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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -469.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.510775 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.285 local terms energy: -117.140346 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -492.441468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.441468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.833450 (E_RNA) where: Base-Base interactions energy: -361.816 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.016 local terms energy: -131.144504 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -395.512967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.849743 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.299 local terms energy: -100.620935 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 7.337 (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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -377.497642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.957484 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.127 local terms energy: -115.372874 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -580.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105295 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.289 local terms energy: -165.955329 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.672 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -574.558769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685369 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.247 local terms energy: -158.003493 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -566.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646903 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.001 local terms energy: -166.324641 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.736 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -548.075139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531154 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.164 local terms energy: -159.426035 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -552.922436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142620 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.829 local terms energy: -156.279636 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -491.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.764011 (E_RNA) where: Base-Base interactions energy: -362.278 where: short stacking energy: -131.808 Base-Backbone interact. energy: 1.454 local terms energy: -131.940103 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.866 (S_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: 418 Temperature: 1.200000 Total energy: -478.589854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369112 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -129.416 Base-Backbone interact. energy: -1.860 local terms energy: -130.500756 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -451.148940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.148940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934988 (E_RNA) where: Base-Base interactions energy: -338.909 where: short stacking energy: -123.019 Base-Backbone interact. energy: -0.728 local terms energy: -120.297767 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 8.786 (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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -373.460181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.460181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.271869 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.210 local terms energy: -118.660170 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -357.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.636357 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -97.143 Base-Backbone interact. energy: 0.546 local terms energy: -105.791475 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -582.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708309 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.041 local terms energy: -164.371138 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.086 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -579.714805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816665 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.007 local terms energy: -162.948571 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -568.359170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543148 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.579 local terms energy: -155.987842 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.875 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: 419 Temperature: 1.050000 Total energy: -569.370208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651903 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.043 local terms energy: -158.594901 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -551.814022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336811 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.253 local terms energy: -160.574951 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -498.001892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.001892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778533 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -132.593 Base-Backbone interact. energy: 0.262 local terms energy: -138.711054 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -485.529629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.529629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.055566 (E_RNA) where: Base-Base interactions energy: -357.913 where: short stacking energy: -132.398 Base-Backbone interact. energy: 0.054 local terms energy: -129.195890 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -455.858675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.858675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.716751 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.620 local terms energy: -132.910219 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -389.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.531959 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.159 local terms energy: -106.353905 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -344.312649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.312649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.611796 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -87.608 Base-Backbone interact. energy: -2.959 local terms energy: -108.652589 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -586.776706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845552 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.161 local terms energy: -166.108513 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -571.964790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283812 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.466072 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -51.800 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -556.949920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480182 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.003 local terms energy: -162.043370 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -556.509587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794127 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.076 local terms energy: -156.952721 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.322 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -557.484668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939372 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.000 local terms energy: -152.665443 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.589 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -496.263618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.702707 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.054 local terms energy: -132.520109 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -482.281410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.281410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563524 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -129.618 Base-Backbone interact. energy: 0.915 local terms energy: -133.777709 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -467.871579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.871579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.746361 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -124.106 Base-Backbone interact. energy: 1.862 local terms energy: -140.428042 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 1.875 (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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -345.040999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.665362 (E_RNA) where: Base-Base interactions energy: -259.304 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.525 local terms energy: -95.835961 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -363.789749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.789749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637508 (E_RNA) where: Base-Base interactions energy: -298.018 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.485 local terms energy: -76.907592 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -582.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428890 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -175.169356 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -566.649536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068772 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.005 local terms energy: -159.368943 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.073 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.752531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016206 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.338 local terms energy: -149.868973 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -565.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688851 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.160 local terms energy: -155.478754 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.647 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -550.487314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.568431 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -160.569 Base-Backbone interact. energy: 0.743 local terms energy: -147.690627 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -480.681328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259796 (E_RNA) where: Base-Base interactions energy: -339.720 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.792 local terms energy: -142.983219 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -496.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081960 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.630 local terms energy: -133.377447 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -485.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074218 (E_RNA) where: Base-Base interactions energy: -354.273 where: short stacking energy: -127.184 Base-Backbone interact. energy: 0.990 local terms energy: -132.790496 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.021 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -350.992757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435572 (E_RNA) where: Base-Base interactions energy: -268.998 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.424 local terms energy: -109.012829 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 27.443 (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: 421 Temperature: 1.350000 Total energy: -354.388153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.388153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084673 (E_RNA) where: Base-Base interactions energy: -263.013 where: short stacking energy: -95.325 Base-Backbone interact. energy: 4.431 local terms energy: -104.502729 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -575.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345861 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.017 local terms energy: -169.028554 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.573 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -576.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271404 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.000 local terms energy: -166.233261 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.466 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: 422 Temperature: 1.000000 Total energy: -571.805215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844648 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.009939 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -558.569606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907660 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.003 local terms energy: -152.107170 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -542.151377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421305 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.002 local terms energy: -152.395484 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -47.964 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -479.317765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.153455 (E_RNA) where: Base-Base interactions energy: -348.248 where: short stacking energy: -132.646 Base-Backbone interact. energy: -1.443 local terms energy: -133.462786 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -38.354 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.710050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.983969 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -141.989 Base-Backbone interact. energy: 2.396 local terms energy: -121.012064 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 1.274 (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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -479.694996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650875 (E_RNA) where: Base-Base interactions energy: -347.285 where: short stacking energy: -131.288 Base-Backbone interact. energy: 0.947 local terms energy: -134.690475 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -384.758349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.758349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282678 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -117.835 Base-Backbone interact. energy: -1.147 local terms energy: -107.679797 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 9.524 (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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -372.212123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.212123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741909 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -91.382 Base-Backbone interact. energy: 0.760 local terms energy: -113.184262 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -573.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505841 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.494 local terms energy: -154.445947 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.074 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -571.897078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067190 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -169.571 Base-Backbone interact. energy: -1.061 local terms energy: -158.757030 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -567.573513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666428 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.001 local terms energy: -162.126366 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -552.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013346 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -158.385 Base-Backbone interact. energy: 0.457 local terms energy: -152.220731 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -548.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962986 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.003 local terms energy: -152.861873 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -485.283738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392598 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -130.313 Base-Backbone interact. energy: -1.367 local terms energy: -136.688973 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -484.067996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579219 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -139.604 Base-Backbone interact. energy: -1.412 local terms energy: -122.503835 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.310 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -478.477442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740847 (E_RNA) where: Base-Base interactions energy: -342.085 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.169 local terms energy: -140.487360 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 4.263 (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: 423 Temperature: 1.300000 Total energy: -367.837013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.837013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296455 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -99.008 Base-Backbone interact. energy: 1.695 local terms energy: -110.433866 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -383.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228292 (E_RNA) where: Base-Base interactions energy: -274.655 where: short stacking energy: -92.787 Base-Backbone interact. energy: 0.793 local terms energy: -113.440137 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -579.272027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397705 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -163.392545 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -572.905003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124366 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.000 local terms energy: -161.513724 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.300 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -563.091845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278256 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.042 local terms energy: -165.247496 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.719 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -558.339747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.611601 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.175 local terms energy: -159.052406 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -551.533670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668456 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.292 local terms energy: -154.662673 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -513.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922657 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.118 local terms energy: -143.061811 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.666 (S_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: 424 Temperature: 1.200000 Total energy: -480.896114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.130942 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -132.788 Base-Backbone interact. energy: -1.861 local terms energy: -123.332178 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -482.322661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.675670 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.806 local terms energy: -129.675979 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -390.004774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.004774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.055007 (E_RNA) where: Base-Base interactions energy: -282.003 where: short stacking energy: -110.036 Base-Backbone interact. energy: 3.108 local terms energy: -117.160520 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -351.808861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172006 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -86.351 Base-Backbone interact. energy: -1.125 local terms energy: -97.803032 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 8.363 (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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -575.978873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362510 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.122 local terms energy: -158.493002 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -583.131519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.373431 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.044 local terms energy: -164.927570 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.155 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -569.278904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622436 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.044 local terms energy: -162.225159 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.517 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -556.157777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493950 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.224 local terms energy: -158.121066 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -549.660276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.254155 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.594054 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -45.852 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -504.114170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043178 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -132.432 Base-Backbone interact. energy: -1.005 local terms energy: -146.682530 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -488.754008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.754008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.640341 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -123.835 Base-Backbone interact. energy: -1.296 local terms energy: -139.566349 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -35.900 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -461.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718827 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -123.847 Base-Backbone interact. energy: -1.540 local terms energy: -129.103713 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -388.810534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.810534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.913280 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -102.261 Base-Backbone interact. energy: -1.137 local terms energy: -107.512015 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -355.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.471220 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.970 local terms energy: -106.286053 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -574.855233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364155 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.124 local terms energy: -161.872987 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -562.104954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334039 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.002 local terms energy: -156.757618 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -566.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687133 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.027 local terms energy: -164.822837 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -45.875 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -556.868881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078512 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.043 local terms energy: -149.749679 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -541.217008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796944 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.063 local terms energy: -152.624422 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.580 (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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -493.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362079 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -136.553 Base-Backbone interact. energy: -1.929 local terms energy: -133.834209 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -36.673 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -485.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265112 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -129.669 Base-Backbone interact. energy: 1.122 local terms energy: -125.707737 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -33.518 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -458.955303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.790941 (E_RNA) where: Base-Base interactions energy: -337.315 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.213 local terms energy: -122.263009 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -360.896108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.896108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847946 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -101.274 Base-Backbone interact. energy: 0.491 local terms energy: -99.267423 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -372.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.793609 (E_RNA) where: Base-Base interactions energy: -266.433 where: short stacking energy: -92.960 Base-Backbone interact. energy: 0.769 local terms energy: -115.129366 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 8.482 (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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -578.506742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720857 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.001 local terms energy: -155.335491 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -572.670933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958247 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.176 local terms energy: -156.634309 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.196 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -561.940287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179048 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.008 local terms energy: -154.400238 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -556.063315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265150 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.005 local terms energy: -160.819023 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -541.277450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482657 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.005 local terms energy: -142.454787 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -497.319774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.319774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.274064 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.347 local terms energy: -130.907846 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -497.628607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.628607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472392 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -143.539 Base-Backbone interact. energy: 3.393 local terms energy: -133.490191 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -461.132911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.573878 (E_RNA) where: Base-Base interactions energy: -329.843 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.690 local terms energy: -132.332354 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -390.670692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.670692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.430501 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -106.408 Base-Backbone interact. energy: 0.184 local terms energy: -106.791095 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -373.607140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.607140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.517341 (E_RNA) where: Base-Base interactions energy: -276.301 where: short stacking energy: -109.875 Base-Backbone interact. energy: 0.294 local terms energy: -104.510480 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -569.567474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976949 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.002 local terms energy: -160.424630 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -573.534994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583062 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.470 local terms energy: -156.665761 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -563.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706869 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.011 local terms energy: -159.146242 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -578.783793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108759 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.333 local terms energy: -160.121916 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.458 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -536.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393933 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.007 local terms energy: -148.865485 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -504.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387278 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.201 local terms energy: -128.851144 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -37.041 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -483.877182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290173 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -132.548 Base-Backbone interact. energy: -1.813 local terms energy: -130.547765 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -470.349800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.349800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235627 (E_RNA) where: Base-Base interactions energy: -345.305 where: short stacking energy: -114.430 Base-Backbone interact. energy: 0.946 local terms energy: -129.591879 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -347.363512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.363512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508478 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -94.569 Base-Backbone interact. energy: -1.455 local terms energy: -98.339346 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -347.722664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.722664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.171343 (E_RNA) where: Base-Base interactions energy: -233.698 where: short stacking energy: -90.773 Base-Backbone interact. energy: 1.168 local terms energy: -122.640910 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163985 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.292 local terms energy: -164.569496 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -45.869 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -561.848386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087286 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.005 local terms energy: -161.505317 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -46.167 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -568.415533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119113 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -160.325 Base-Backbone interact. energy: 0.706 local terms energy: -167.494918 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.149 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -554.185029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682817 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.628 local terms energy: -158.753136 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.703 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -554.047654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172045 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.289 local terms energy: -153.037192 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -48.727 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -484.884441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226243 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.532 local terms energy: -126.991121 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -483.502344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839014 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.763 local terms energy: -124.400560 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -367.518337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.518337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767078 (E_RNA) where: Base-Base interactions energy: -274.622 where: short stacking energy: -96.435 Base-Backbone interact. energy: -1.168 local terms energy: -101.976908 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 10.249 (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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -441.651451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.864157 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -115.134 Base-Backbone interact. energy: 1.741 local terms energy: -110.211502 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -357.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.748138 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -110.062 Base-Backbone interact. energy: 0.792 local terms energy: -97.873865 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 6.704 (S_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: 430 Temperature: 0.900000 Total energy: -575.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454704 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.040 local terms energy: -157.240488 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -574.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297523 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.098 local terms energy: -157.110972 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -563.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446975 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.015 local terms energy: -158.887076 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -47.485 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -563.543993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898748 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.475 local terms energy: -158.402165 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -512.026067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623923 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -138.639 Base-Backbone interact. energy: -1.270 local terms energy: -142.282042 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -540.746455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.178657 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.002 local terms energy: -151.258049 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -478.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208883 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.328 local terms energy: -132.965163 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -368.884933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708218 (E_RNA) where: Base-Base interactions energy: -273.610 where: short stacking energy: -104.658 Base-Backbone interact. energy: 0.102 local terms energy: -104.200373 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -443.966443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.966443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.349835 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -125.162 Base-Backbone interact. energy: -1.282 local terms energy: -118.645525 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -352.761015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.761015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.329180 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -86.660 Base-Backbone interact. energy: 3.195 local terms energy: -107.160205 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 9.568 (S_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: 431 Temperature: 0.900000 Total energy: -575.424938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653049 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.110 local terms energy: -160.285347 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -564.129497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359995 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.038 local terms energy: -162.900629 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.242203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377126 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -159.566 Base-Backbone interact. energy: 1.966 local terms energy: -168.102234 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.940 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -564.791607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.791607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220378 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.009 local terms energy: -150.245499 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.895 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -495.299374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.299374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591290 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.261 local terms energy: -136.172912 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -537.359794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026901 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.214 local terms energy: -145.845816 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -494.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.623862 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -132.633 Base-Backbone interact. energy: 2.969 local terms energy: -134.482852 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -473.509399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.509399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.982717 (E_RNA) where: Base-Base interactions energy: -345.084 where: short stacking energy: -125.835 Base-Backbone interact. energy: 2.419 local terms energy: -131.317312 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -393.316390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.651542 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -109.244 Base-Backbone interact. energy: -1.209 local terms energy: -102.956186 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -373.142525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576261 (E_RNA) where: Base-Base interactions energy: -287.535 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.418 local terms energy: -90.623287 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -576.382572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659997 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.001 local terms energy: -166.254682 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -47.590 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -565.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535244 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.038 local terms energy: -159.234295 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.411 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -560.558023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269529 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.157 local terms energy: -159.976104 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -51.359 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -550.039440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491415 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.376 local terms energy: -146.834856 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -550.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440065 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.003 local terms energy: -149.705037 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.219 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -493.548735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917103 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.618 local terms energy: -132.559411 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -481.158129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.158129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.099666 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -131.420 Base-Backbone interact. energy: 3.763 local terms energy: -126.945603 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -482.947574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.505389 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -124.510 Base-Backbone interact. energy: 1.147 local terms energy: -131.939140 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 2.558 (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: 432 Temperature: 1.300000 Total energy: -366.500724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.500724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.036768 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -103.529 Base-Backbone interact. energy: 2.715 local terms energy: -102.189257 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -359.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044264 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -102.976 Base-Backbone interact. energy: -1.179 local terms energy: -112.081035 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -581.611450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869486 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.042 local terms energy: -159.865391 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.457 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -578.032631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046737 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.003 local terms energy: -167.560266 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -576.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917421 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.865160 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.644161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093051 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.127 local terms energy: -152.634862 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.569 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -536.750195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.750195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473066 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.286 local terms energy: -149.399868 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -494.715879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303137 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.474 local terms energy: -132.272532 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -453.742955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277204 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.574 local terms energy: -130.986368 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -501.728642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.728642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279444 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.784 local terms energy: -123.887299 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.557 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -370.409679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.409679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079772 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -114.133 Base-Backbone interact. energy: 1.018 local terms energy: -99.772174 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -368.375414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.375414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.286186 (E_RNA) where: Base-Base interactions energy: -272.121 where: short stacking energy: -101.010 Base-Backbone interact. energy: -2.035 local terms energy: -99.129481 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -578.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757511 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.054 local terms energy: -169.879045 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.926 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -574.231580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337733 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.002 local terms energy: -159.963966 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -576.528437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737259 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.155 local terms energy: -165.808850 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -549.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734914 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -155.323 Base-Backbone interact. energy: -1.043 local terms energy: -150.568829 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -555.430476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324643 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.057 local terms energy: -166.758339 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -48.083 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -509.567167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.382758 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -138.580 Base-Backbone interact. energy: 1.214 local terms energy: -137.795719 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -482.462781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.462781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463718 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -132.097 Base-Backbone interact. energy: 1.798 local terms energy: -127.628732 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -459.528159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.528159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149917 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.046 local terms energy: -118.204275 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 2.622 (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: 434 Temperature: 1.300000 Total energy: -435.312271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805257 (E_RNA) where: Base-Base interactions energy: -309.978 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.178 local terms energy: -128.649378 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 3.493 (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: 434 Temperature: 1.350000 Total energy: -340.774631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.333707 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -88.369 Base-Backbone interact. energy: -2.175 local terms energy: -110.160357 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -577.492368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703613 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.345 local terms energy: -162.770332 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.313 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -575.138504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576911 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.486180 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -565.126986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.516822 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.026 local terms energy: -154.969724 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.946 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -557.185449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392207 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -154.633 Base-Backbone interact. energy: 0.175 local terms energy: -150.168036 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -541.855912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287959 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.533 local terms energy: -149.804602 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -494.582312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.582312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859744 (E_RNA) where: Base-Base interactions energy: -367.728 where: short stacking energy: -144.212 Base-Backbone interact. energy: 2.183 local terms energy: -130.314693 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -36.030 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -494.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.855671 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -137.156 Base-Backbone interact. energy: 1.647 local terms energy: -127.193779 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -420.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.337826 (E_RNA) where: Base-Base interactions energy: -304.887 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.146 local terms energy: -119.304401 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -431.426264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.426264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606305 (E_RNA) where: Base-Base interactions energy: -307.998 where: short stacking energy: -109.795 Base-Backbone interact. energy: -0.984 local terms energy: -126.247388 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -356.572670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.223804 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.648 local terms energy: -113.416430 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 5.651 (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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -577.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224010 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.164 local terms energy: -156.520723 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -577.193867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345012 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.470 local terms energy: -165.874038 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -575.008192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094550 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.213 local terms energy: -163.714991 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.453 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: 436 Temperature: 1.050000 Total energy: -544.897349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011483 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.016 local terms energy: -142.431187 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -549.075485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343841 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.001 local terms energy: -152.777188 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -498.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.542718 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -132.433 Base-Backbone interact. energy: 0.045 local terms energy: -126.954834 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.702 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -483.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860073 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.940 local terms energy: -135.721600 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -451.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.950171 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.508 local terms energy: -128.240448 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -452.680278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.591147 (E_RNA) where: Base-Base interactions energy: -334.282 where: short stacking energy: -116.746 Base-Backbone interact. energy: 1.372 local terms energy: -122.681204 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 2.911 (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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -308.991476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.991476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965553 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.365 local terms energy: -92.793788 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 10.974 (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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -575.221846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513130 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.007 local terms energy: -163.226154 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.539 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: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -570.921180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239632 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.270443 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.521 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -562.080572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457060 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.008 local terms energy: -159.633492 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.499 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -561.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641048 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.122 local terms energy: -158.704591 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -550.570651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804611 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.005 local terms energy: -148.375087 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.531 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -494.169603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.169603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289515 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -137.990 Base-Backbone interact. energy: 2.072 local terms energy: -135.398185 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -510.466493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.466493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485895 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -137.030 Base-Backbone interact. energy: -1.094 local terms energy: -141.425634 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.984 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -455.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.612622 (E_RNA) where: Base-Base interactions energy: -335.641 where: short stacking energy: -122.963 Base-Backbone interact. energy: 0.012 local terms energy: -122.360761 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -432.827036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.827036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.402422 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.983 local terms energy: -119.628541 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -353.874127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.287672 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.905 local terms energy: -96.016305 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 6.414 (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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -576.681844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938580 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.965163 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -576.350640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766969 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.024 local terms energy: -160.094381 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.399 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -565.385252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988388 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.402 local terms energy: -159.311516 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -50.700 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -556.015819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103250 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.048 local terms energy: -149.793585 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -547.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443231 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.040 local terms energy: -149.215246 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -506.207208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.910704 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.550 local terms energy: -131.808883 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.233 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -481.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.962517 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -127.315 Base-Backbone interact. energy: 1.457 local terms energy: -134.097694 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -464.391311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.391311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074813 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -128.493 Base-Backbone interact. energy: 3.033 local terms energy: -128.067253 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -443.749546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.749546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.095350 (E_RNA) where: Base-Base interactions energy: -326.134 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.254 local terms energy: -123.707847 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -351.711544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.216177 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -96.844 Base-Backbone interact. energy: 3.264 local terms energy: -106.905282 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 13.505 (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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -575.442856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.442856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584055 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.601 local terms energy: -166.271664 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -574.419654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586063 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.665 local terms energy: -160.015918 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -556.931761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441857 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.075 local terms energy: -150.608026 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -557.543386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956149 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.792 local terms energy: -151.795878 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -545.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149501 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.149 local terms energy: -150.382188 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.436 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -493.796910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486903 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.912 local terms energy: -136.507915 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -34.550 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -496.102507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.102507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.163816 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.064 local terms energy: -132.033895 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 2.061 (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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -452.347895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.347895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856329 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.486 local terms energy: -116.523189 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -31.105 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -444.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.102504 (E_RNA) where: Base-Base interactions energy: -316.487 where: short stacking energy: -118.339 Base-Backbone interact. energy: 1.266 local terms energy: -135.536147 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -345.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.908465 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -87.196 Base-Backbone interact. energy: 0.581 local terms energy: -102.937002 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 5.974 (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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -578.642365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700377 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.057 local terms energy: -159.031314 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -577.266351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276930 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.581 local terms energy: -161.611480 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -562.547219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905472 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.486 local terms energy: -155.948615 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -551.137370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463729 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.213 local terms energy: -153.788183 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -47.334 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -558.970676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246542 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.005 local terms energy: -165.342701 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -505.068621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.068621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575321 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -129.667 Base-Backbone interact. energy: -0.742 local terms energy: -144.902204 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.701 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -474.464742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966065 (E_RNA) where: Base-Base interactions energy: -336.718 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.145 local terms energy: -139.102722 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -41.117 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -497.167123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.167123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547374 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.545 local terms energy: -119.664862 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -7.856 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -445.709479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.573236 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.061 local terms energy: -124.359627 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -353.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854499 (E_RNA) where: Base-Base interactions energy: -258.251 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.419 local terms energy: -101.183777 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -569.258891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437565 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.104 local terms energy: -166.986776 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -572.977013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144538 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.123 local terms energy: -169.525280 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -561.616822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799281 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.050 local terms energy: -151.609271 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.666 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -549.171587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286118 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.212 local terms energy: -150.905048 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -556.533761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091073 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.569 local terms energy: -157.817807 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -46.777 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -496.067116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.267736 (E_RNA) where: Base-Base interactions energy: -355.149 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.688 local terms energy: -141.844083 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -470.722375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278243 (E_RNA) where: Base-Base interactions energy: -340.125 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.859 local terms energy: -132.293881 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 2.556 (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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -501.620934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276583 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.567 local terms energy: -127.423465 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -38.628 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -439.825021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.825021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262062 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -125.514 Base-Backbone interact. energy: 0.060 local terms energy: -126.852848 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 3.437 (S_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: 441 Temperature: 1.350000 Total energy: -336.037675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.037675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.607124 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.596 local terms energy: -108.991181 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 9.569 (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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -580.676000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793491 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.003 local terms energy: -157.906514 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -565.504785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621966 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.158 local terms energy: -152.071436 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -565.866487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.866487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239261 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -164.420788 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.526 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -560.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300604 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.001 local terms energy: -167.425817 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.931470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135318 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.001 local terms energy: -150.275547 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -491.059739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.800620 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -135.526 Base-Backbone interact. energy: 0.519 local terms energy: -140.426773 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -504.533132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.241256 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.090 local terms energy: -138.940000 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.572 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -468.161597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.161597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218627 (E_RNA) where: Base-Base interactions energy: -337.189 where: short stacking energy: -121.340 Base-Backbone interact. energy: -1.431 local terms energy: -130.598211 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.491 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -448.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.669190 (E_RNA) where: Base-Base interactions energy: -331.884 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.212 local terms energy: -118.573932 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -337.416557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.416557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.173566 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.418 local terms energy: -98.713508 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -575.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233479 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.003 local terms energy: -163.788556 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -44.442 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548644 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.155 local terms energy: -154.431908 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -569.799367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113503 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.004 local terms energy: -160.982217 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -48.940 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -551.803390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850607 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.006 local terms energy: -152.630875 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -545.930777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435272 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.293 local terms energy: -149.379662 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -474.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.896215 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.341 local terms energy: -129.177587 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 1.341 (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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -488.998253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.998253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.694954 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.752 local terms energy: -125.477078 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -445.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.181487 (E_RNA) where: Base-Base interactions energy: -323.993 where: short stacking energy: -132.939 Base-Backbone interact. energy: 6.258 local terms energy: -130.626958 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -463.545261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.545261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.563668 (E_RNA) where: Base-Base interactions energy: -337.225 where: short stacking energy: -127.903 Base-Backbone interact. energy: -2.102 local terms energy: -126.236531 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -344.708566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578128 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.454 local terms energy: -94.033106 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 6.870 (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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -570.362676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382235 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.002 local terms energy: -159.403696 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -577.367155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652741 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.147 local terms energy: -165.793888 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -561.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537791 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.003 local terms energy: -152.910572 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -563.378189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484752 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.002 local terms energy: -158.670073 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -499.491105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.491105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276349 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.270 local terms energy: -143.419216 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -35.682 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -544.124248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649447 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.003 local terms energy: -146.988333 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.893 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -498.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765205 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -135.714 Base-Backbone interact. energy: 0.681 local terms energy: -139.082628 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -429.477469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.512835 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.166 local terms energy: -119.556320 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -464.578877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.578877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354638 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -120.244 Base-Backbone interact. energy: 0.999 local terms energy: -139.955318 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.776 (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: 444 Temperature: 1.350000 Total energy: -341.262700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.332545 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -83.847 Base-Backbone interact. energy: 3.434 local terms energy: -103.768449 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -583.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872680 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.003 local terms energy: -159.438412 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -572.859834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986773 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.925548 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -558.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021202 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.669 local terms energy: -158.839845 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.613 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -555.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120588 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.007 local terms energy: -154.809604 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -496.304565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373529 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.528 local terms energy: -131.392832 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -556.354471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500900 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -146.301777 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -466.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.307062 (E_RNA) where: Base-Base interactions energy: -331.966 where: short stacking energy: -115.398 Base-Backbone interact. energy: 1.206 local terms energy: -136.546799 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -468.261850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.157549 (E_RNA) where: Base-Base interactions energy: -347.637 where: short stacking energy: -119.809 Base-Backbone interact. energy: 3.481 local terms energy: -125.001395 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.234 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -434.485502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.485502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.501983 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.781 local terms energy: -113.631174 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -320.654591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.654591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938611 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -84.603 Base-Backbone interact. energy: -1.128 local terms energy: -116.466599 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 10.284 (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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -579.201204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238855 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.407936 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -573.208303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293740 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.458737 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -565.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854053 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.040 local terms energy: -158.112088 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -540.453049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751259 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.016 local terms energy: -143.608060 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -546.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792520 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.004 local terms energy: -152.138334 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -473.472664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.583040 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -127.090 Base-Backbone interact. energy: 0.323 local terms energy: -135.808599 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -490.735174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571652 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.808 local terms energy: -127.342890 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.836 (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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -475.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247360 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.001 local terms energy: -137.191435 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -423.981572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.981572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.719740 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.294 local terms energy: -116.549833 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -307.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691995 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.164 local terms energy: -102.797408 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 16.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.413568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686819 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.000 local terms energy: -162.425694 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -576.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788961 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.001 local terms energy: -162.668728 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.060 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -566.043713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.043713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261585 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.079 local terms energy: -161.720240 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.759 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -548.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562307 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.007 local terms energy: -150.289072 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -549.940774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517540 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.002 local terms energy: -144.547186 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -504.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568860 (E_RNA) where: Base-Base interactions energy: -369.879 where: short stacking energy: -140.782 Base-Backbone interact. energy: 6.105 local terms energy: -140.795388 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -40.062 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -466.453094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.453094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943513 (E_RNA) where: Base-Base interactions energy: -346.400 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.193 local terms energy: -120.350047 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -35.420 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -464.036312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.036312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871148 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.860 local terms energy: -119.813562 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -32.740 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -460.844364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.844364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.637483 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -132.536 Base-Backbone interact. energy: 1.460 local terms energy: -132.158914 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -309.628734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.628734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.799326 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -90.260 Base-Backbone interact. energy: 1.556 local terms energy: -91.768881 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -579.402887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618575 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -168.936705 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -576.085440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328016 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.314 local terms energy: -152.509050 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.948 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -573.904334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327805 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.598 local terms energy: -162.968124 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -50.774 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -547.890189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521941 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.330 local terms energy: -157.253155 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -545.698424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090159 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.149 local terms energy: -142.360281 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -497.668734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425746 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -139.852 Base-Backbone interact. energy: -2.206 local terms energy: -140.799400 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -36.844 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -479.398906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.398906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371009 (E_RNA) where: Base-Base interactions energy: -345.767 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.904 local terms energy: -135.699423 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -32.530 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -461.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.830167 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.493 local terms energy: -126.658995 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -448.018065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.749725 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.235 local terms energy: -123.676203 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 2.732 (S_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: 448 Temperature: 1.350000 Total energy: -316.298881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.800343 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -95.510 Base-Backbone interact. energy: 5.678 local terms energy: -103.127845 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 16.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -580.854933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997463 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.680 local terms energy: -170.615516 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -52.983 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -565.348971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527653 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -166.774 Base-Backbone interact. energy: 0.561 local terms energy: -155.145001 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -567.821308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943849 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.007 local terms energy: -157.712764 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144160 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.106 local terms energy: -154.760192 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -538.317721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450219 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -152.040 Base-Backbone interact. energy: 0.067 local terms energy: -140.348499 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -482.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.538924 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.047 local terms energy: -125.219892 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -31.837 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -474.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142234 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -127.333 Base-Backbone interact. energy: 2.695 local terms energy: -129.552962 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -441.498488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313820 (E_RNA) where: Base-Base interactions energy: -332.851 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.231 local terms energy: -112.972798 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -450.189893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.189893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.704303 (E_RNA) where: Base-Base interactions energy: -326.175 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.253 local terms energy: -126.276358 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 2.514 (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: 449 Temperature: 1.350000 Total energy: -305.289390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.171204 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -78.489 Base-Backbone interact. energy: 0.522 local terms energy: -92.879257 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -576.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721716 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.435 local terms energy: -168.766110 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -572.527335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763865 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.031 local terms energy: -161.729962 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.872 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -568.020568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317934 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.043 local terms energy: -160.301764 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -554.583386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652300 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.019 local terms energy: -152.939861 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -535.560880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625210 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.002 local terms energy: -145.152292 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -480.542820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.542820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.804170 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -129.384 Base-Backbone interact. energy: 0.997 local terms energy: -136.123662 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -29.889 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -491.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240417 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.551 local terms energy: -135.266792 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -36.518 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -448.145086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.145086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.036658 (E_RNA) where: Base-Base interactions energy: -325.661 where: short stacking energy: -115.593 Base-Backbone interact. energy: -0.021 local terms energy: -125.354854 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -29.020 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -430.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.117404 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -111.567 Base-Backbone interact. energy: 0.314 local terms energy: -120.839860 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.414 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -332.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.633107 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -89.931 Base-Backbone interact. energy: 2.543 local terms energy: -83.089795 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 5.954 (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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -584.953453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982386 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.002 local terms energy: -166.376676 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -569.275458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340317 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.010 local terms energy: -159.741932 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -569.447008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874135 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.003 local terms energy: -158.192601 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.753 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: 451 Temperature: 1.050000 Total energy: -551.632589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769186 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.042 local terms energy: -149.371487 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -556.481851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785260 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.137 local terms energy: -154.706272 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -489.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516945 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -133.393 Base-Backbone interact. energy: 0.713 local terms energy: -133.035229 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -468.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.274212 (E_RNA) where: Base-Base interactions energy: -350.077 where: short stacking energy: -125.729 Base-Backbone interact. energy: 0.349 local terms energy: -120.546582 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -457.653571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.653571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.297264 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.011 local terms energy: -130.543614 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -447.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860537 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -124.086 Base-Backbone interact. energy: 0.658 local terms energy: -115.190971 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -343.997183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.953856 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -91.147 Base-Backbone interact. energy: -2.700 local terms energy: -100.133082 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -582.134126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209692 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.045 local terms energy: -161.969740 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.966 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -576.403740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492330 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -163.761 Base-Backbone interact. energy: 0.255 local terms energy: -163.108984 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -562.084147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208818 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.012 local terms energy: -152.769375 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -550.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568675 (E_RNA) where: Base-Base interactions energy: -395.196 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.139 local terms energy: -156.461755 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -542.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412743 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.015 local terms energy: -151.178979 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.345 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -506.483603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.483603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143040 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -141.652 Base-Backbone interact. energy: 1.761 local terms energy: -133.784028 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -39.401 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -487.090098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752929 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -127.772 Base-Backbone interact. energy: 0.026 local terms energy: -128.855401 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.314 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -470.828195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.828195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.222990 (E_RNA) where: Base-Base interactions energy: -342.457 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.973 local terms energy: -129.793132 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -461.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837713 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -120.621 Base-Backbone interact. energy: 6.688 local terms energy: -129.505557 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -328.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930711 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -98.675 Base-Backbone interact. energy: 4.247 local terms energy: -96.865809 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 13.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -571.424736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591147 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.004 local terms energy: -155.637662 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.185 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -576.229345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.725933 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.001 local terms energy: -162.267651 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.218 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -566.476422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.476422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728413 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -159.751292 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -541.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916688 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.049 local terms energy: -154.624178 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -551.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975514 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.253 local terms energy: -161.684482 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -493.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365201 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -133.830 Base-Backbone interact. energy: 0.439 local terms energy: -142.975863 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -38.897 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -474.360644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470514 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.209 local terms energy: -134.933872 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -477.512941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.512941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496693 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -124.636 Base-Backbone interact. energy: 2.844 local terms energy: -130.479073 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.984 (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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -453.818867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.818867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131078 (E_RNA) where: Base-Base interactions energy: -334.057 where: short stacking energy: -129.310 Base-Backbone interact. energy: 2.190 local terms energy: -123.579528 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -335.896767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068027 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -101.623 Base-Backbone interact. energy: 6.037 local terms energy: -99.455822 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -572.993867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297718 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.007 local terms energy: -163.583084 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -575.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520744 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.074 local terms energy: -159.882281 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -557.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295910 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.154 local terms energy: -152.905379 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.230 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -562.429157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742286 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.004 local terms energy: -153.762582 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -548.900565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.900565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057330 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.160 local terms energy: -143.120084 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -495.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183109 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -140.912 Base-Backbone interact. energy: -1.627 local terms energy: -134.833390 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -479.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658077 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.714 local terms energy: -129.315851 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -467.159507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.159507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748515 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -123.569 Base-Backbone interact. energy: 3.701 local terms energy: -124.167905 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -450.590483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.146589 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -121.953 Base-Backbone interact. energy: 0.873 local terms energy: -121.998154 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.683 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -318.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.944565 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -94.288 Base-Backbone interact. energy: -2.492 local terms energy: -93.669012 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -569.975892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303345 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.005 local terms energy: -148.269522 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.881 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -564.931580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095766 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.026 local terms energy: -155.728573 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -565.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544604 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.001 local terms energy: -167.258181 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.749 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -566.091023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286117 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.127 local terms energy: -153.460198 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -546.726799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837036 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -147.473 Base-Backbone interact. energy: 2.772 local terms energy: -155.728893 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -515.840785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.265235 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -138.993 Base-Backbone interact. energy: 1.561 local terms energy: -143.006593 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -475.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044645 (E_RNA) where: Base-Base interactions energy: -357.566 where: short stacking energy: -128.921 Base-Backbone interact. energy: 0.609 local terms energy: -121.115231 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -457.028048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425546 (E_RNA) where: Base-Base interactions energy: -335.817 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.803 local terms energy: -125.186785 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -450.246526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.246526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242692 (E_RNA) where: Base-Base interactions energy: -335.468 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.313 local terms energy: -115.461882 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.996 (S_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: 455 Temperature: 1.350000 Total energy: -325.828622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128487 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -81.169 Base-Backbone interact. energy: -0.454 local terms energy: -94.726281 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -568.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884216 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.028 local terms energy: -156.352292 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -562.793777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878357 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.293 local terms energy: -151.970120 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -562.350137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523739 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -165.828 Base-Backbone interact. energy: 0.391 local terms energy: -150.214367 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -554.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857998 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.005 local terms energy: -160.584849 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -548.990308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276776 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.014 local terms energy: -161.416547 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.669 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -483.861459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.329715 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.122 local terms energy: -119.631844 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -35.437 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -483.270374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267039 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.114 local terms energy: -126.958810 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -475.078349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215198 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -143.413 Base-Backbone interact. energy: 0.438 local terms energy: -118.517887 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 1.137 (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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -432.229848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.229848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.016207 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -118.624 Base-Backbone interact. energy: 0.957 local terms energy: -110.855001 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -333.894108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.894108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.971640 (E_RNA) where: Base-Base interactions energy: -241.368 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.942 local terms energy: -103.662271 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -574.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988821 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.002 local terms energy: -159.943444 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -48.225 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -573.753613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.923764 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.576 local terms energy: -152.381516 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -46.489 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -563.405336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575397 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.014 local terms energy: -159.840366 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.628 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -557.961906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360641 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.003 local terms energy: -157.019656 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.544 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -539.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766985 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.287 local terms energy: -147.334145 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.720 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -485.326879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.326879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.956822 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -134.320 Base-Backbone interact. energy: 2.349 local terms energy: -140.489329 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -488.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341016 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.891 local terms energy: -130.749969 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -445.457498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.170051 (E_RNA) where: Base-Base interactions energy: -332.937 where: short stacking energy: -127.702 Base-Backbone interact. energy: 0.456 local terms energy: -119.689160 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -444.612558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.612558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.794769 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.417 local terms energy: -109.127745 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -338.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.461688 (E_RNA) where: Base-Base interactions energy: -251.399 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.311 local terms energy: -98.751622 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 12.459 (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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -584.308251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534126 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.004 local terms energy: -166.390952 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -580.826196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881116 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.011 local terms energy: -160.428034 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -575.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270832 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.761419 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -550.905438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204968 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.002 local terms energy: -154.795981 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -552.774494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052208 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.136 local terms energy: -154.389238 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -509.028178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.059851 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -148.393 Base-Backbone interact. energy: 5.697 local terms energy: -131.000491 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -480.625463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.186714 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.500 local terms energy: -126.117070 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -464.344326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421717 (E_RNA) where: Base-Base interactions energy: -334.519 where: short stacking energy: -120.956 Base-Backbone interact. energy: -1.612 local terms energy: -130.291247 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -475.269845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.262295 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -138.026 Base-Backbone interact. energy: 1.010 local terms energy: -126.726879 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -33.875 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -315.287259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.715054 (E_RNA) where: Base-Base interactions energy: -233.713 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.906 local terms energy: -97.095396 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 16.428 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -577.088015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353745 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.003 local terms energy: -161.128762 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -570.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378096 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.109 local terms energy: -158.960964 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -563.838494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235306 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -164.252124 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.785 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -558.988207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038862 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.570293 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -539.728158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526485 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.217 local terms energy: -153.057546 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -496.432065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008621 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -140.409 Base-Backbone interact. energy: 0.625 local terms energy: -126.426648 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.292 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -505.764427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.198816 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.404 local terms energy: -134.324786 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -35.739 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -460.382467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.382467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.944469 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -127.472 Base-Backbone interact. energy: 5.226 local terms energy: -130.367120 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -32.463 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -464.901647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.901647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600364 (E_RNA) where: Base-Base interactions energy: -341.581 where: short stacking energy: -131.509 Base-Backbone interact. energy: 1.398 local terms energy: -128.417537 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -327.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.070066 (E_RNA) where: Base-Base interactions energy: -246.551 where: short stacking energy: -87.123 Base-Backbone interact. energy: -2.567 local terms energy: -91.952158 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -580.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315317 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.042 local terms energy: -167.941087 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -571.377310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404189 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.469 local terms energy: -157.752615 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -567.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238433 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.002 local terms energy: -155.460842 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -570.463832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540712 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.559 local terms energy: -159.454675 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -549.512358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765572 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.034 local terms energy: -149.068793 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -500.899805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439347 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.547 local terms energy: -134.140034 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -491.146451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798389 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.622 local terms energy: -133.605909 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -34.886 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -454.312841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.312841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.663843 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.841 local terms energy: -115.507893 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -474.935198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.935198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528523 (E_RNA) where: Base-Base interactions energy: -351.426 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.152 local terms energy: -124.950830 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -330.664798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.828435 (E_RNA) where: Base-Base interactions energy: -244.156 where: short stacking energy: -71.580 Base-Backbone interact. energy: -2.184 local terms energy: -100.488572 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -576.969440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150918 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -161.609 Base-Backbone interact. energy: 0.129 local terms energy: -163.943657 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -574.205999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777130 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.219615 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -568.280495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410841 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.003 local terms energy: -158.983142 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -550.594953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752935 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -156.923 Base-Backbone interact. energy: 0.234 local terms energy: -150.579206 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -546.367346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495096 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.053 local terms energy: -137.767485 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -500.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.795451 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.139 local terms energy: -137.291419 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -33.831 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -486.955264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.608400 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.498 local terms energy: -130.770815 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -39.434 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -443.755509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.549546 (E_RNA) where: Base-Base interactions energy: -325.685 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.536 local terms energy: -127.327984 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 9.794 (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: 461 Temperature: 1.300000 Total energy: -438.891803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.891803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.387324 (E_RNA) where: Base-Base interactions energy: -317.238 where: short stacking energy: -117.394 Base-Backbone interact. energy: 0.842 local terms energy: -128.990851 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 6.496 (S_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: 461 Temperature: 1.350000 Total energy: -339.830498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.830498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.494221 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -93.589 Base-Backbone interact. energy: 1.387 local terms energy: -98.208707 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 11.664 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -584.637153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739157 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.241 local terms energy: -166.370429 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -575.714870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994514 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.280 local terms energy: -167.088354 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -569.305583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667158 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.008 local terms energy: -158.255648 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -556.901129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372405 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -157.298 Base-Backbone interact. energy: 0.058 local terms energy: -157.814796 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -545.548727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647133 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.412 local terms energy: -152.094130 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -496.846788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.846788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216025 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -139.041 Base-Backbone interact. energy: 3.612 local terms energy: -129.348569 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 1.369 (S_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: 462 Temperature: 1.200000 Total energy: -484.699036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089256 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -131.641 Base-Backbone interact. energy: 2.242 local terms energy: -128.978209 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -465.095404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.941295 (E_RNA) where: Base-Base interactions energy: -334.992 where: short stacking energy: -126.165 Base-Backbone interact. energy: -1.914 local terms energy: -131.035244 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -30.623 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -438.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.246185 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -121.151 Base-Backbone interact. energy: 0.707 local terms energy: -112.492656 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -336.422769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.422769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.532011 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.187 local terms energy: -100.991597 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -581.533102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963038 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.011 local terms energy: -166.618667 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.212 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -566.197006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580838 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.000 local terms energy: -160.442800 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -566.740734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818665 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.026 local terms energy: -163.202548 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.236 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -541.903121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241635 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.033 local terms energy: -155.269584 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.481 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -543.936437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143010 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -159.886 Base-Backbone interact. energy: 1.963 local terms energy: -147.113610 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -485.055655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.778520 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.219 local terms energy: -126.470760 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.723 (S_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: 463 Temperature: 1.200000 Total energy: -494.644545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311544 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -136.608 Base-Backbone interact. energy: 0.660 local terms energy: -132.420461 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.243 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -476.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.956496 (E_RNA) where: Base-Base interactions energy: -346.469 where: short stacking energy: -137.149 Base-Backbone interact. energy: -1.181 local terms energy: -135.766889 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -437.478560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.478560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.206035 (E_RNA) where: Base-Base interactions energy: -303.926 where: short stacking energy: -114.303 Base-Backbone interact. energy: -1.110 local terms energy: -141.170045 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 8.727 (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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -331.248198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.248198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282491 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.540 local terms energy: -99.649867 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -577.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.469077 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.230 local terms energy: -156.740265 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -576.807408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976225 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.042 local terms energy: -162.369602 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -563.456063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649243 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.001 local terms energy: -155.804458 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -553.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310557 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.004 local terms energy: -150.677008 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -492.021524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.021524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.322633 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -142.687 Base-Backbone interact. energy: 5.352 local terms energy: -116.997770 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -538.832595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.832595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963014 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.474 local terms energy: -149.366590 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -486.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248921 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -135.322 Base-Backbone interact. energy: 0.624 local terms energy: -118.759602 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -461.111849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.983342 (E_RNA) where: Base-Base interactions energy: -327.753 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.294 local terms energy: -137.616828 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -460.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.461099 (E_RNA) where: Base-Base interactions energy: -338.555 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.121 local terms energy: -123.784423 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -345.216372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.216372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.357155 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.941 local terms energy: -100.525085 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -579.021874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165768 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.004 local terms energy: -162.265605 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -562.924836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039628 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.008 local terms energy: -156.624600 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -566.596654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842327 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.009 local terms energy: -155.446739 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -547.866688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.168604 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.002 local terms energy: -149.470457 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -530.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526240 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -143.483 Base-Backbone interact. energy: 0.005 local terms energy: -142.475078 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.410 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -542.461052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795294 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.014 local terms energy: -139.773372 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -473.645792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.645792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.329457 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -125.090 Base-Backbone interact. energy: 0.688 local terms energy: -120.569189 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -482.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825326 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.877 local terms energy: -141.552000 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -450.981544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.261545 (E_RNA) where: Base-Base interactions energy: -341.203 where: short stacking energy: -134.237 Base-Backbone interact. energy: 1.284 local terms energy: -113.342095 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -348.365920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.365920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.146264 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.814 local terms energy: -109.098248 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 12.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -580.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674614 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.003 local terms energy: -167.506726 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -568.554433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022708 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.256 local terms energy: -164.315757 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -570.794959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041336 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.238 local terms energy: -158.583622 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -545.089957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277567 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.003 local terms energy: -155.261845 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -548.865718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.865718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.331559 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.003 local terms energy: -147.072502 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -527.200813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.200813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.104401 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -144.176 Base-Backbone interact. energy: -1.200 local terms energy: -149.885645 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -38.610 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -483.735655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.735655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.703429 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -135.902 Base-Backbone interact. energy: -1.234 local terms energy: -121.998837 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -34.840 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -485.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994485 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -134.502 Base-Backbone interact. energy: 3.799 local terms energy: -124.725349 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -439.183731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.183731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.427084 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -122.258 Base-Backbone interact. energy: 1.989 local terms energy: -104.476341 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -333.099987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.370916 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.495 local terms energy: -98.233609 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 17.271 (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: 467 Temperature: 0.900000 Total energy: -585.316709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573959 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.051 local terms energy: -165.152251 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -563.927526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366640 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -160.319147 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.346 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -569.228087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998995 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.042 local terms energy: -161.460153 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.316 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -567.263989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289549 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.367 local terms energy: -159.624155 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -526.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106271 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.052 local terms energy: -141.544338 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -506.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072490 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.096 local terms energy: -121.681527 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -36.288 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -487.322555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811379 (E_RNA) where: Base-Base interactions energy: -353.148 where: short stacking energy: -132.270 Base-Backbone interact. energy: -1.617 local terms energy: -133.046720 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -467.334085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116030 (E_RNA) where: Base-Base interactions energy: -337.462 where: short stacking energy: -122.973 Base-Backbone interact. energy: -1.142 local terms energy: -131.511848 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -441.800698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.425512 (E_RNA) where: Base-Base interactions energy: -323.668 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.621 local terms energy: -118.136656 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.367 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -354.757462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941590 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -88.233 Base-Backbone interact. energy: 0.632 local terms energy: -113.509413 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -590.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874619 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.478 local terms energy: -175.842136 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.078156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345023 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.488 local terms energy: -169.125077 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.076 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -560.908731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237660 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.004 local terms energy: -162.029973 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -554.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275186 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.046 local terms energy: -161.515744 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -529.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527867 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.174 local terms energy: -151.371016 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.909 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -513.032622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740083 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -143.741 Base-Backbone interact. energy: 0.088 local terms energy: -136.684542 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -36.047 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -513.238822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.713768 (E_RNA) where: Base-Base interactions energy: -377.210 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.506 local terms energy: -135.997995 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -463.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.690455 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -117.796 Base-Backbone interact. energy: 0.350 local terms energy: -131.579107 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.323 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -446.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.607386 (E_RNA) where: Base-Base interactions energy: -333.492 where: short stacking energy: -118.710 Base-Backbone interact. energy: 0.804 local terms energy: -118.919095 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -361.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417164 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -105.275 Base-Backbone interact. energy: 0.675 local terms energy: -111.777784 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 15.295 (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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -582.325875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394344 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.004 local terms energy: -164.447133 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -576.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.731796 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.002 local terms energy: -163.235803 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -562.106231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305082 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.486 local terms energy: -165.613477 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -566.853027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947810 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.281 local terms energy: -152.483159 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.602 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.781646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.781646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046318 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.092 local terms energy: -144.464838 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -513.270599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640073 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.327 local terms energy: -133.342671 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -35.700 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -496.682160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.606982 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.689 local terms energy: -145.804352 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 2.925 (S_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: 469 Temperature: 1.250000 Total energy: -480.635326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.736325 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.769 local terms energy: -119.868591 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -469.975848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.975848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019194 (E_RNA) where: Base-Base interactions energy: -351.976 where: short stacking energy: -133.480 Base-Backbone interact. energy: 9.063 local terms energy: -128.532808 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -351.415790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.415790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.803603 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -97.606 Base-Backbone interact. energy: 0.453 local terms energy: -89.526465 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -584.817414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882746 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.000 local terms energy: -166.099778 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -566.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652525 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.005 local terms energy: -158.774824 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.551 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -569.389513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790751 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.003 local terms energy: -162.381819 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -52.265 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -557.803572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083873 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.550681 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -523.570761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873509 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.846 local terms energy: -141.892266 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -504.875892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031025 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.524 local terms energy: -140.940645 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -36.337 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -498.704116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977714 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -134.436 Base-Backbone interact. energy: 3.033 local terms energy: -130.586542 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -34.287 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -480.618511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708951 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.781 local terms energy: -121.306946 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -465.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.109452 (E_RNA) where: Base-Base interactions energy: -342.008 where: short stacking energy: -132.691 Base-Backbone interact. energy: 0.731 local terms energy: -128.312158 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -359.624530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.434041 (E_RNA) where: Base-Base interactions energy: -255.600 where: short stacking energy: -97.549 Base-Backbone interact. energy: 2.541 local terms energy: -120.934604 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -586.815790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229381 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.001 local terms energy: -172.663968 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -49.200 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -578.915152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262984 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -173.283425 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -565.467931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775918 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.332 local terms energy: -161.579167 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.454 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -564.139621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231002 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -159.681215 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -545.552854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720231 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.282 local terms energy: -152.872731 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -497.601099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.601099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016122 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -133.746 Base-Backbone interact. energy: 0.117 local terms energy: -132.192925 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.552 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -516.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.397487 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.030 local terms energy: -143.651029 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -474.249786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060371 (E_RNA) where: Base-Base interactions energy: -358.896 where: short stacking energy: -133.000 Base-Backbone interact. energy: 2.378 local terms energy: -119.724340 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -494.293759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.906515 (E_RNA) where: Base-Base interactions energy: -362.684 where: short stacking energy: -134.169 Base-Backbone interact. energy: 0.231 local terms energy: -134.454359 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -367.071989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.071989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676653 (E_RNA) where: Base-Base interactions energy: -278.398 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.309 local terms energy: -97.083551 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.114 (S_LIMSPR_RNA) out arg RESULTS//1/BAG1-a1d59cd1_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -589.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283826 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.004 local terms energy: -162.288648 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -565.786719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326963 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.002 local terms energy: -157.053795 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.441 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728532 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.188 local terms energy: -161.189354 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.678 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -554.730344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167840 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.003 local terms energy: -153.646395 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -524.214377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799493 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.170 local terms energy: -136.182042 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -494.308547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.792340 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -140.047 Base-Backbone interact. energy: 1.395 local terms energy: -132.179541 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -499.139163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.764159 (E_RNA) where: Base-Base interactions energy: -356.390 where: short stacking energy: -132.672 Base-Backbone interact. energy: 0.736 local terms energy: -145.109977 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -472.689182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450335 (E_RNA) where: Base-Base interactions energy: -336.398 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.781 local terms energy: -138.272239 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -471.203328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323010 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -121.444 Base-Backbone interact. energy: -1.180 local terms energy: -128.024799 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -363.743578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.743578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981163 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.116 local terms energy: -104.791214 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)